(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one

C27H24N2O — CID 7075427

IUPAC(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one
SMILESO=C1C=CC2=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1
InChIInChI=1S/C27H24N2O/c30-21-14-15-24-26(17-21)29-25(20-11-5-2-6-12-20)18-22(19-9-3-1-4-10-19)23-13-7-8-16-27(23,29)28-24/h1-6,9-12,14-15,17-18,22-23H,7-8,13,16H2/t22-,23+,27-/m0/s1
InChIKeyLHJUMCYFYYQTPP-OBTVHEKISA-N
MW392.50 g/mol
LogP5.49
Rot. Bonds2

About (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one

(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one (PubChem CID 7075427) has the molecular formula C27H24N2O and a molecular weight of 392.50 g/mol. Its IUPAC name is (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one.

Molecular Properties

Compound Name(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one
PubChem CID7075427
Molecular FormulaC27H24N2O
Molecular Weight392.50 g/mol
Exact Mass392.19
IUPAC Name(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one
SMILESO=C1C=CC2=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1
InChIInChI=1S/C27H24N2O/c30-21-14-15-24-26(17-21)29-25(20-11-5-2-6-12-20)18-22(19-9-3-1-4-10-19)23-13-7-8-16-27(23,29)28-24/h1-6,9-12,14-15,17-18,22-23H,7-8,13,16H2/t22-,23+,27-/m0/s1
InChIKeyLHJUMCYFYYQTPP-OBTVHEKISA-N
XLogP5.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(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
(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
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
(4aS)-1,4a-diphenyl-3,4-dihydropyrido[1,2-a]benzimidazol-8-one
CID 919349
(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
(3R,4R)-1-benzyl-4,6-diphenyl-3-sulfanyl-3,4-dihydropyridin-2-one
CID 102406763
(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]
CID 92844119
methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 12072267
(6S,11S)-11-phenylspiro[5.5]undecan-5-one
CID 102210888

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one?
The IUPAC name of (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one (CID 7075427) is (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one.
What is the SMILES notation for (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one?
The canonical SMILES for (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one is O=C1C=CC2=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1.
What is the InChIKey of (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one?
The InChIKey is LHJUMCYFYYQTPP-OBTVHEKISA-N. The full InChI is InChI=1S/C27H24N2O/c30-21-14-15-24-26(17-21)29-25(20-11-5-2-6-12-20)18-22(19-9-3-1-4-10-19)23-13-7-8-16-27(23,29)28-24/h1-6,9-12,14-15,17-18,22-23H,7-8,13,16H2/t22-,23+,27-/m0/s1.
What are the key properties of (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one?
(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one has a molecular weight of 392.50 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one is sourced from PubChem (CID 7075427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).