13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one

C25H16N2O2 — CID 2945209

About 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one

13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one (PubChem CID 2945209) has the molecular formula C25H16N2O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one.

Molecular Properties

• Compound Name: 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
• PubChem CID: 2945209
• Molecular Formula: C25H16N2O2
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.12
• IUPAC Name: 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
• SMILES: O=c1oc2ccccc2c2c1C(c1ccccn1)c1c(ccc3ccccc13)N2
• InChI: InChI=1S/C25H16N2O2/c28-25-23-22(18-10-5-6-14-26-18)21-16-8-2-1-7-15(16)12-13-19(21)27-24(23)17-9-3-4-11-20(17)29-25/h1-14,22,27H
• InChIKey: RTDQLYUARQWYEQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?

The IUPAC name of 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one (CID 2945209) is 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one.

What is the SMILES notation for 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?

The canonical SMILES for 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one is O=c1oc2ccccc2c2c1C(c1ccccn1)c1c(ccc3ccccc13)N2.

What is the InChIKey of 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?

The InChIKey is RTDQLYUARQWYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O2/c28-25-23-22(18-10-5-6-14-26-18)21-16-8-2-1-7-15(16)12-13-19(21)27-24(23)17-9-3-4-11-20(17)29-25/h1-14,22,27H.

What are the key properties of 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?

13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one has a molecular weight of 376.42 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one is sourced from PubChem (CID 2945209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).