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Chemical ID: 6042069

Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4ccccc4Cl

Chemical ID:

6042069

Name [?]:

5-[3-[4-(2-chlorophenyl)piperazin-1-yl]carbonylpropyl]-8-methyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one

SMILES [?]:

Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4ccccc4Cl

InChi [?]:

InChI=1/C23H26ClN3O3/c1-17-8-9-21-20(15-17)27(23(29)16-30-21)10-4-7-22(28)26-13-11-25(12-14-26)19-6-3-2-5-18(19)24/h2-3,5-6,8-9,15H,4,7,10-14,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,27,26,14,28,25,15,3,4,13,20,22,19,23,7,11,2,29,24,6,5,16,9,30,21,18,8,17,10,12/E:(11,12)(13,14)/rA:30nCCCCCCCNCOCOCCCCONCCNCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆ClN₃O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5992
Area:	657.279
Solvation:	-4.8328
Coulombic:	-47.6624

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	427.924
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.5
LogP (Chemaxon):	3.14

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