(12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

C25H16N2O2 — CID 27878984

About (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

(12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (PubChem CID 27878984) has the molecular formula C25H16N2O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.

Molecular Properties

• Compound Name: (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
• PubChem CID: 27878984
• Molecular Formula: C25H16N2O2
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.12
• IUPAC Name: (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
• SMILES: O=c1oc2ccccc2c2c1[C@@H](c1ccccn1)Nc1ccc3ccccc3c1-2
• InChI: InChI=1S/C25H16N2O2/c28-25-23-22(17-9-3-4-11-20(17)29-25)21-16-8-2-1-7-15(16)12-13-18(21)27-24(23)19-10-5-6-14-26-19/h1-14,24,27H/t24-/m1/s1
• InChIKey: FHKSSFLJOJAHFP-XMMPIXPASA-N
• XLogP: 5.52
• 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	5.52
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 (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?

The IUPAC name of (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (CID 27878984) is (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.

What is the SMILES notation for (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?

The canonical SMILES for (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is O=c1oc2ccccc2c2c1[C@@H](c1ccccn1)Nc1ccc3ccccc3c1-2.

What is the InChIKey of (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?

The InChIKey is FHKSSFLJOJAHFP-XMMPIXPASA-N. The full InChI is InChI=1S/C25H16N2O2/c28-25-23-22(17-9-3-4-11-20(17)29-25)21-16-8-2-1-7-15(16)12-13-18(21)27-24(23)19-10-5-6-14-26-19/h1-14,24,27H/t24-/m1/s1.

What are the key properties of (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?

(12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one has a molecular weight of 376.42 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-12-pyridin-2-yl-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is sourced from PubChem (CID 27878984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).