(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one

C31H26N2O — CID 40995067

IUPAC(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one
SMILESO=C1C=C2C(=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N24)c2ccccc21
InChIInChI=1S/C31H26N2O/c34-29-20-28-30(24-16-8-7-15-23(24)29)32-31-18-10-9-17-26(31)25(21-11-3-1-4-12-21)19-27(33(28)31)22-13-5-2-6-14-22/h1-8,11-16,19-20,25-26H,9-10,17-18H2/t25-,26+,31-/m0/s1
InChIKeyWCSNDIBBXOJAOR-HEHLMWRFSA-N
MW442.56 g/mol
LogP6.60
Rot. Bonds2

About (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one

(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one (PubChem CID 40995067) has the molecular formula C31H26N2O and a molecular weight of 442.56 g/mol. Its IUPAC name is (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one.

Molecular Properties

Compound Name(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one
PubChem CID40995067
Molecular FormulaC31H26N2O
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one
SMILESO=C1C=C2C(=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N24)c2ccccc21
InChIInChI=1S/C31H26N2O/c34-29-20-28-30(24-16-8-7-15-23(24)29)32-31-18-10-9-17-26(31)25(21-11-3-1-4-12-21)19-27(33(28)31)22-13-5-2-6-14-22/h1-8,11-16,19-20,25-26H,9-10,17-18H2/t25-,26+,31-/m0/s1
InChIKeyWCSNDIBBXOJAOR-HEHLMWRFSA-N
XLogP6.60
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one with MolForge

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Related Compounds

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CID 7075427
(1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine
CID 94903616
2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol
CID 3770419
2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile
CID 94908995
(4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol
CID 11869864
2,3-diphenyl-1,4-diazaspiro[4.4]nona-1,3-diene
CID 757371
2-(14,16-dicyclohexyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,14-dien-10-ylidene)indene-1,3-dione
CID 57366968
(1R,6S,7R)-3,3-dimethyl-7,9-diphenyl-4,17-dioxa-10-azatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,13,15-tetraene
CID 7336270
1-hydroxy-2-phenyl-1,3-diazaspiro[4.5]dec-2-en-4-one
CID 15587684
(3S,4S)-3-hydroxy-1-methyl-4,6-diphenyl-3,4-dihydropyridin-2-one
CID 135016631
(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
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CID 142748981

Frequently Asked Questions

What is the IUPAC name of (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one?
The IUPAC name of (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one (CID 40995067) is (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one.
What is the SMILES notation for (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one?
The canonical SMILES for (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one is O=C1C=C2C(=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N24)c2ccccc21.
What is the InChIKey of (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one?
The InChIKey is WCSNDIBBXOJAOR-HEHLMWRFSA-N. The full InChI is InChI=1S/C31H26N2O/c34-29-20-28-30(24-16-8-7-15-23(24)29)32-31-18-10-9-17-26(31)25(21-11-3-1-4-12-21)19-27(33(28)31)22-13-5-2-6-14-22/h1-8,11-16,19-20,25-26H,9-10,17-18H2/t25-,26+,31-/m0/s1.
What are the key properties of (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one?
(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one has a molecular weight of 442.56 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one is sourced from PubChem (CID 40995067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).