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Chemical ID: 5930663

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccccc4F

Chemical ID:

5930663

Name [?]:

[2-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 2-fluorobenzoate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccccc4F

InChi [?]:

InChI=1/C29H32FN3O2/c1-19-15-16-33-24(17-19)31-25(26(33)32-29(5,6)18-28(2,3)4)21-12-8-10-14-23(21)35-27(34)20-11-7-9-13-22(20)30/h7-17,32H,18H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,17,18,19,13,14,31,22,32,23,30,21,33,24,3,4,7,15,2,29,20,34,25,6,9,10,27,16,12,35,8,11,5,28,26/E:(2,3,4)(5,6)/rA:35nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCCCF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₂FN₃O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7736
Area:	643.628
Solvation:	-3.31714
Coulombic:	-49.8434

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	473.582
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	8.44
LogP (Chemaxon):	7.24

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