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

C31H20N2O — CID 122631952

IUPAC13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-c2ccc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cc2)nc1
InChIInChI=1S/C31H20N2O/c1-3-9-25-21(7-1)15-19-29-30(25)33(24-16-12-23(13-17-24)27-11-5-6-20-32-27)28-18-14-22-8-2-4-10-26(22)31(28)34-29/h1-20H
InChIKeyPMCLXABJWFMPIC-UHFFFAOYSA-N
MW436.51 g/mol
LogP8.63
Rot. Bonds2

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

13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 122631952) has the molecular formula C31H20N2O and a molecular weight of 436.51 g/mol. Its IUPAC name is 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID122631952
Molecular FormulaC31H20N2O
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-c2ccc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cc2)nc1
InChIInChI=1S/C31H20N2O/c1-3-9-25-21(7-1)15-19-29-30(25)33(24-16-12-23(13-17-24)27-11-5-6-20-32-27)28-18-14-22-8-2-4-10-26(22)31(28)34-29/h1-20H
InChIKeyPMCLXABJWFMPIC-UHFFFAOYSA-N
XLogP8.63
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 122631952) is 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc(-c2ccc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cc2)nc1.
What is the InChIKey of 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is PMCLXABJWFMPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2O/c1-3-9-25-21(7-1)15-19-29-30(25)33(24-16-12-23(13-17-24)27-11-5-6-20-32-27)28-18-14-22-8-2-4-10-26(22)31(28)34-29/h1-20H.
What are the key properties of 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 436.51 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-pyridin-2-ylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 122631952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).