(6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C39H32N2O3 — CID 40733064

IUPAC(6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2
InChIInChI=1S/C39H32N2O3/c42-35-25-30(28-16-6-2-7-17-28)24-33-37(35)38(31-20-10-13-23-36(31)44-26-27-14-4-1-5-15-27)41(34-22-12-11-21-32(34)40-33)39(43)29-18-8-3-9-19-29/h1-23,30,38,40H,24-26H2/t30-,38-/m0/s1
InChIKeyJEEHTRCHNXMPPE-BFXRBFBZSA-N
MW576.70 g/mol
LogP8.48
Rot. Bonds6

About (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40733064) has the molecular formula C39H32N2O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID40733064
Molecular FormulaC39H32N2O3
Molecular Weight576.70 g/mol
Exact Mass576.24
IUPAC Name(6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2
InChIInChI=1S/C39H32N2O3/c42-35-25-30(28-16-6-2-7-17-28)24-33-37(35)38(31-20-10-13-23-36(31)44-26-27-14-4-1-5-15-27)41(34-22-12-11-21-32(34)40-33)39(43)29-18-8-3-9-19-29/h1-23,30,38,40H,24-26H2/t30-,38-/m0/s1
InChIKeyJEEHTRCHNXMPPE-BFXRBFBZSA-N
XLogP8.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,9R)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733065
9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3134415
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27838833
(6S,9S)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733047
(6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733048
(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40838389
(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733705
(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40962154
(6S,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801
5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3997015
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084351
(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011741

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40733064) is (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2.
What is the InChIKey of (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JEEHTRCHNXMPPE-BFXRBFBZSA-N. The full InChI is InChI=1S/C39H32N2O3/c42-35-25-30(28-16-6-2-7-17-28)24-33-37(35)38(31-20-10-13-23-36(31)44-26-27-14-4-1-5-15-27)41(34-22-12-11-21-32(34)40-33)39(43)29-18-8-3-9-19-29/h1-23,30,38,40H,24-26H2/t30-,38-/m0/s1.
What are the key properties of (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 576.70 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40733064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).