(4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

C37H30N2O4 — CID 40736401

IUPAC(4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESCOc1ccc([C@@H]2C[C@@]3(c4ccccc4)[C@H](Oc4ccccc4)C(=O)N3c3ccccc3N2C(=O)c2ccccc2)cc1
InChIInChI=1S/C37H30N2O4/c1-42-29-23-21-26(22-24-29)33-25-37(28-15-7-3-8-16-28)34(43-30-17-9-4-10-18-30)36(41)39(37)32-20-12-11-19-31(32)38(33)35(40)27-13-5-2-6-14-27/h2-24,33-34H,25H2,1H3/t33-,34+,37+/m0/s1
InChIKeyLFPCMBMLRHXVPC-YTFBDJPQSA-N
MW566.66 g/mol
LogP7.18
Rot. Bonds6

About (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

(4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 40736401) has the molecular formula C37H30N2O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name(4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID40736401
Molecular FormulaC37H30N2O4
Molecular Weight566.66 g/mol
Exact Mass566.22
IUPAC Name(4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESCOc1ccc([C@@H]2C[C@@]3(c4ccccc4)[C@H](Oc4ccccc4)C(=O)N3c3ccccc3N2C(=O)c2ccccc2)cc1
InChIInChI=1S/C37H30N2O4/c1-42-29-23-21-26(22-24-29)33-25-37(28-15-7-3-8-16-28)34(43-30-17-9-4-10-18-30)36(41)39(37)32-20-12-11-19-31(32)38(33)35(40)27-13-5-2-6-14-27/h2-24,33-34H,25H2,1H3/t33-,34+,37+/m0/s1
InChIKeyLFPCMBMLRHXVPC-YTFBDJPQSA-N
XLogP7.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one with MolForge

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Related Compounds

(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 40736387
(4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 6566413
8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11839320
4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11058915
(4aS,6S)-7-benzoyl-6-(4-chlorophenyl)-2-methyl-3,4a-diphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 99640402
(5S,7S)-8-benzoyl-4,4-dichloro-7-methyl-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 9497785
8-benzoyl-4,4-dichloro-7-methyl-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 5086369
(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
(4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 1228119
8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 3675470
(4aS,6R)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 99637918
(4aS,6S)-7-benzoyl-2,3,4a,6-tetraphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 99637917

Frequently Asked Questions

What is the IUPAC name of (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 40736401) is (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is COc1ccc([C@@H]2C[C@@]3(c4ccccc4)[C@H](Oc4ccccc4)C(=O)N3c3ccccc3N2C(=O)c2ccccc2)cc1.
What is the InChIKey of (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The InChIKey is LFPCMBMLRHXVPC-YTFBDJPQSA-N. The full InChI is InChI=1S/C37H30N2O4/c1-42-29-23-21-26(22-24-29)33-25-37(28-15-7-3-8-16-28)34(43-30-17-9-4-10-18-30)36(41)39(37)32-20-12-11-19-31(32)38(33)35(40)27-13-5-2-6-14-27/h2-24,33-34H,25H2,1H3/t33-,34+,37+/m0/s1.
What are the key properties of (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
(4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 566.66 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 40736401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).