13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene

C26H17NO — CID 164671603

IUPAC13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene
SMILESc1ccc(-c2c3c(nc4c2ccc2ccccc24)-c2ccccc2OC3)cc1
InChIInChI=1S/C26H17NO/c1-2-9-18(10-3-1)24-21-15-14-17-8-4-5-11-19(17)25(21)27-26-20-12-6-7-13-23(20)28-16-22(24)26/h1-15H,16H2
InChIKeyNXROMKWJMQFMRY-UHFFFAOYSA-N
MW359.43 g/mol
LogP6.61
Rot. Bonds1

About 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene

13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene (PubChem CID 164671603) has the molecular formula C26H17NO and a molecular weight of 359.43 g/mol. Its IUPAC name is 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene.

Molecular Properties

Compound Name13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene
PubChem CID164671603
Molecular FormulaC26H17NO
Molecular Weight359.43 g/mol
Exact Mass359.13
IUPAC Name13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene
SMILESc1ccc(-c2c3c(nc4c2ccc2ccccc24)-c2ccccc2OC3)cc1
InChIInChI=1S/C26H17NO/c1-2-9-18(10-3-1)24-21-15-14-17-8-4-5-11-19(17)25(21)27-26-20-12-6-7-13-23(20)28-16-22(24)26/h1-15H,16H2
InChIKeyNXROMKWJMQFMRY-UHFFFAOYSA-N
XLogP6.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene with MolForge

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[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane
CID 123786527
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CID 139567435

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene?
The IUPAC name of 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene (CID 164671603) is 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene.
What is the SMILES notation for 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene?
The canonical SMILES for 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene is c1ccc(-c2c3c(nc4c2ccc2ccccc24)-c2ccccc2OC3)cc1.
What is the InChIKey of 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene?
The InChIKey is NXROMKWJMQFMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO/c1-2-9-18(10-3-1)24-21-15-14-17-8-4-5-11-19(17)25(21)27-26-20-12-6-7-13-23(20)28-16-22(24)26/h1-15H,16H2.
What are the key properties of 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene?
13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene has a molecular weight of 359.43 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17,19,21-decaene is sourced from PubChem (CID 164671603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).