(10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C21H21ClN2O2 — CID 95055476

About (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

(10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 95055476) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

• Compound Name: (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
• PubChem CID: 95055476
• Molecular Formula: C21H21ClN2O2
• Molecular Weight: 368.86 g/mol
• Exact Mass: 368.13
• IUPAC Name: (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
• SMILES: CC[C@@H]1Cn2c(C(=O)NCc3cccc(C)c3)cc3c(Cl)ccc(c32)O1
• InChI: InChI=1S/C21H21ClN2O2/c1-3-15-12-24-18(10-16-17(22)7-8-19(26-15)20(16)24)21(25)23-11-14-6-4-5-13(2)9-14/h4-10,15H,3,11-12H2,1-2H3,(H,23,25)/t15-/m1/s1
• InChIKey: AZSVYAIUIGPQEY-OAHLLOKOSA-N
• XLogP: 4.70
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.86
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The IUPAC name of (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 95055476) is (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

What is the SMILES notation for (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The canonical SMILES for (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CC[C@@H]1Cn2c(C(=O)NCc3cccc(C)c3)cc3c(Cl)ccc(c32)O1.

What is the InChIKey of (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The InChIKey is AZSVYAIUIGPQEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-3-15-12-24-18(10-16-17(22)7-8-19(26-15)20(16)24)21(25)23-11-14-6-4-5-13(2)9-14/h4-10,15H,3,11-12H2,1-2H3,(H,23,25)/t15-/m1/s1.

What are the key properties of (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

(10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 95055476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).