(6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C30H33N3O2 — CID 7084347

IUPAC(6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1
InChIInChI=1S/C30H33N3O2/c1-4-33(5-2)23-14-10-21(11-15-23)30-29-27(31-25-8-6-7-9-26(25)32-30)18-22(19-28(29)34)20-12-16-24(35-3)17-13-20/h6-17,22,30-32H,4-5,18-19H2,1-3H3/t22-,30+/m1/s1
InChIKeyWZIDIYBPIAROLK-RCRUUEGKSA-N
MW467.61 g/mol
LogP6.52
Rot. Bonds6

About (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7084347) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7084347
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name(6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1
InChIInChI=1S/C30H33N3O2/c1-4-33(5-2)23-14-10-21(11-15-23)30-29-27(31-25-8-6-7-9-26(25)32-30)18-22(19-28(29)34)20-12-16-24(35-3)17-13-20/h6-17,22,30-32H,4-5,18-19H2,1-3H3/t22-,30+/m1/s1
InChIKeyWZIDIYBPIAROLK-RCRUUEGKSA-N
XLogP6.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,9S)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084344
6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879060
9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 126476556
6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878613
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
(6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088172
9-(4-methoxyphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064996
6-(4-butan-2-yloxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063861
(6R,9S)-9-(4-methoxyphenyl)-6-naphthalen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088344
N-[4-[(6S,9R)-9-(4-methoxyphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 1239672
(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983846

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7084347) is (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1.
What is the InChIKey of (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is WZIDIYBPIAROLK-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-4-33(5-2)23-14-10-21(11-15-23)30-29-27(31-25-8-6-7-9-26(25)32-30)18-22(19-28(29)34)20-12-16-24(35-3)17-13-20/h6-17,22,30-32H,4-5,18-19H2,1-3H3/t22-,30+/m1/s1.
What are the key properties of (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 467.61 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7084347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).