(2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone

C25H25ClN2O2 — CID 165374351

IUPAC(2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone
SMILESCOc1cccc(C(=O)N2C3CCCC2c2cn(C)c(-c4ccccc4)c2C3)c1Cl
InChIInChI=1S/C25H25ClN2O2/c1-27-15-20-19(24(27)16-8-4-3-5-9-16)14-17-10-6-12-21(20)28(17)25(29)18-11-7-13-22(30-2)23(18)26/h3-5,7-9,11,13,15,17,21H,6,10,12,14H2,1-2H3
InChIKeyRWMZAYFJPWVBRU-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.65
Rot. Bonds3

About (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone

(2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone (PubChem CID 165374351) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone
PubChem CID165374351
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name(2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone
SMILESCOc1cccc(C(=O)N2C3CCCC2c2cn(C)c(-c4ccccc4)c2C3)c1Cl
InChIInChI=1S/C25H25ClN2O2/c1-27-15-20-19(24(27)16-8-4-3-5-9-16)14-17-10-6-12-21(20)28(17)25(29)18-11-7-13-22(30-2)23(18)26/h3-5,7-9,11,13,15,17,21H,6,10,12,14H2,1-2H3
InChIKeyRWMZAYFJPWVBRU-UHFFFAOYSA-N
XLogP5.65
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone with MolForge

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Related Compounds

[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-[2-(3-methoxyphenyl)-4-pyridinyl]methanone
CID 137635009
US9415055, (+)2-chloro-N-[2-[6-(difluoromethyl)-3-pyridyl]-2-(4,4-difluoro-1-piperidyl)ethyl]-3-methoxy-benzamide
CID 73672825
2-chloro-3-methoxy-N-((4,4-difluoro-1-(6-(trifluoromethyl)pyridin-3-yl)cyclohexyl)methyl)benzamide
CID 117870876
US11597728, Example 39
CID 146455131
US11597728, Example 33
CID 146455183
US11597728, Example 4
CID 165374325
US11608347, Example 53
CID 138740246
US11597728, Example 5
CID 168058487
4-(3-Methoxyphenyl)-2-phenyl-2,3-dihydro-1H-pyrrolo[3,4-C]pyridin-1-one
CID 166634512
US20250059185, Example 8
CID 168934967
US11608347, Example 54
CID 139307072
2-chloro-N-[[2,3-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxybenzamide
CID 117870877

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone?
The IUPAC name of (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone (CID 165374351) is (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone.
What is the SMILES notation for (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone?
The canonical SMILES for (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone is COc1cccc(C(=O)N2C3CCCC2c2cn(C)c(-c4ccccc4)c2C3)c1Cl.
What is the InChIKey of (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone?
The InChIKey is RWMZAYFJPWVBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-27-15-20-19(24(27)16-8-4-3-5-9-16)14-17-10-6-12-21(20)28(17)25(29)18-11-7-13-22(30-2)23(18)26/h3-5,7-9,11,13,15,17,21H,6,10,12,14H2,1-2H3.
What are the key properties of (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone?
(2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone has a molecular weight of 420.94 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methoxyphenyl)-(4-methyl-5-phenyl-4,12-diazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl)methanone is sourced from PubChem (CID 165374351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).