12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C24H22ClN3O2 — CID 162994641

About 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 162994641) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

• Compound Name: 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• PubChem CID: 162994641
• Molecular Formula: C24H22ClN3O2
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.14
• IUPAC Name: 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• SMILES: O=C1C2CC(CN2Cc2ccccc2Cl)Oc2ccccc2N1Cc1cccnc1
• InChI: InChI=1S/C24H22ClN3O2/c25-20-8-2-1-7-18(20)15-27-16-19-12-22(27)24(29)28(14-17-6-5-11-26-13-17)21-9-3-4-10-23(21)30-19/h1-11,13,19,22H,12,14-16H2
• InChIKey: DPIPKSHWCNBLAL-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The IUPAC name of 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 162994641) is 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

What is the SMILES notation for 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The canonical SMILES for 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is O=C1C2CC(CN2Cc2ccccc2Cl)Oc2ccccc2N1Cc1cccnc1.

What is the InChIKey of 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The InChIKey is DPIPKSHWCNBLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c25-20-8-2-1-7-18(20)15-27-16-19-12-22(27)24(29)28(14-17-6-5-11-26-13-17)21-9-3-4-10-23(21)30-19/h1-11,13,19,22H,12,14-16H2.

What are the key properties of 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 419.91 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(2-chlorophenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 162994641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).