(1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C18H17Cl2N3O — CID 168862507

IUPAC(1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESC[C@H]1c2cnccc2[C@@H]2CC[C@H]1N2C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O/c1-10-13-9-21-7-6-12(13)17-5-4-16(10)23(17)18(24)22-11-2-3-14(19)15(20)8-11/h2-3,6-10,16-17H,4-5H2,1H3,(H,22,24)/t10-,16+,17-/m0/s1
InChIKeyRHLODLZXSFCVNI-HKJPBSJPSA-N
MW362.26 g/mol
LogP5.24
Rot. Bonds1

About (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

(1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862507) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID168862507
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name(1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESC[C@H]1c2cnccc2[C@@H]2CC[C@H]1N2C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O/c1-10-13-9-21-7-6-12(13)17-5-4-16(10)23(17)18(24)22-11-2-3-14(19)15(20)8-11/h2-3,6-10,16-17H,4-5H2,1H3,(H,22,24)/t10-,16+,17-/m0/s1
InChIKeyRHLODLZXSFCVNI-HKJPBSJPSA-N
XLogP5.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.26
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-6-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862600
(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862643
N-(3,4-dichlorophenyl)-5-hydroxy-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862698
(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 175889160
5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862534
dimethyl 3-[(3,4-dichlorophenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 3280147
N-(3,4-dichlorophenyl)-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121186665
N-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862450
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941311
(2S,6S)-N-(3,4-dichlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 726111
N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 166356451

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 168862507) is (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is C[C@H]1c2cnccc2[C@@H]2CC[C@H]1N2C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is RHLODLZXSFCVNI-HKJPBSJPSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c1-10-13-9-21-7-6-12(13)17-5-4-16(10)23(17)18(24)22-11-2-3-14(19)15(20)8-11/h2-3,6-10,16-17H,4-5H2,1H3,(H,22,24)/t10-,16+,17-/m0/s1.
What are the key properties of (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
(1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 362.26 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R)-N-(3,4-dichlorophenyl)-8-methyl-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).