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Chemical ID: 7098544

Cc1ccc(cc1)c2c3cc(c(=O)[nH]c3n(n2)c4ccccc4)CNc5ccc6c(c5)OCO6

Chemical ID:

7098544

Name [?]:

3-(benzo[1,3]dioxol-5-ylaminomethyl)-7-phenyl-9-(p-tolyl)-5,7,8-triazabicyclo[4.3.0]nona-2,8,10-trien-4-one

SMILES [?]:

Cc1ccc(cc1)c2c3cc(c(=O)[nH]c3n(n2)c4ccccc4)CNc5ccc6c(c5)OCO6

InChi [?]:

InChI=1/C27H22N4O3/c1-17-7-9-18(10-8-17)25-22-13-19(15-28-20-11-12-23-24(14-20)34-16-33-23)27(32)29-26(22)31(30-25)21-5-3-2-4-6-21/h2-14,28H,15-16H2,1H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,23,3,7,4,6,27,28,10,31,24,33,2,5,11,26,18,9,29,30,8,15,12,25,14,17,16,13,34,32/E:(3,4)(5,6)(7,8)(9,10)/rA:34nCCCCCCCCCCCCONCNNCCCCCCCNCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s12;d9s14;s15;d8s16;s16;s18;d19;s20;d21;d18s22;s11;s24;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂N₄O₃
All Atoms:	56
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5684
Area:	689.58
Solvation:	-4.67114
Coulombic:	-56.4479

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	450.489
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.12
LogP (Chemaxon):	5.68

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value