10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C27H32ClN3O3 — CID 22521871

IUPAC10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(Cc2cccc(Cl)c2)C3=O)o1
InChIInChI=1S/C27H32ClN3O3/c1-18-13-22-24(34-18)15-23-25(32)31(16-19-9-8-10-20(28)14-19)27(2,17-30(22)23)26(33)29-21-11-6-4-3-5-7-12-21/h8-10,13-15,21H,3-7,11-12,16-17H2,1-2H3,(H,29,33)
InChIKeyOUZWWTUUXBRVBX-UHFFFAOYSA-N
MW482.02 g/mol
LogP5.84
Rot. Bonds4

About 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22521871) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound Name10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID22521871
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(Cc2cccc(Cl)c2)C3=O)o1
InChIInChI=1S/C27H32ClN3O3/c1-18-13-22-24(34-18)15-23-25(32)31(16-19-9-8-10-20(28)14-19)27(2,17-30(22)23)26(33)29-21-11-6-4-3-5-7-12-21/h8-10,13-15,21H,3-7,11-12,16-17H2,1-2H3,(H,29,33)
InChIKeyOUZWWTUUXBRVBX-UHFFFAOYSA-N
XLogP5.84
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide with MolForge

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Related Compounds

10-[(4-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22521874
(11R)-N-cycloheptyl-10-[(3-methoxyphenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92734777
(11S)-N-cyclohexyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903464
N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22521888
(11S)-10-[(3-chlorophenyl)methyl]-N-cycloheptyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721343
(11R)-N-cyclohexyl-4,11-dimethyl-9-oxo-10-(pyridin-3-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737653
(11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721549
(11S)-N-cyclohexyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737698
N-cyclohexyl-4,11-dimethyl-10-[(2-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756485
(3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739505
(11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-(3-phenylpropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721511
N-cyclohexyl-10-[2-(dimethylamino)ethyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756422

Frequently Asked Questions

What is the IUPAC name of 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22521871) is 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCCCC2)N(Cc2cccc(Cl)c2)C3=O)o1.
What is the InChIKey of 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is OUZWWTUUXBRVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-18-13-22-24(34-18)15-23-25(32)31(16-19-9-8-10-20(28)14-19)27(2,17-30(22)23)26(33)29-21-11-6-4-3-5-7-12-21/h8-10,13-15,21H,3-7,11-12,16-17H2,1-2H3,(H,29,33).
What are the key properties of 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 482.02 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22521871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).