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

C28H29N3O2 — CID 2878613

IUPAC6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H29N3O2/c1-31(2)21-12-8-19(9-13-21)28-27-25(29-23-6-4-5-7-24(23)30-28)16-20(17-26(27)32)18-10-14-22(33-3)15-11-18/h4-15,20,28-30H,16-17H2,1-3H3
InChIKeyLYLCHAAMYDNCQX-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.74
Rot. Bonds4

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

6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2878613) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2878613
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H29N3O2/c1-31(2)21-12-8-19(9-13-21)28-27-25(29-23-6-4-5-7-24(23)30-28)16-20(17-26(27)32)18-10-14-22(33-3)15-11-18/h4-15,20,28-30H,16-17H2,1-3H3
InChIKeyLYLCHAAMYDNCQX-UHFFFAOYSA-N
XLogP5.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(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
9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062287
9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 175653156
6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879060
(6S,9R)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084347
(6R,9S)-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084344
9-(4-methoxyphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064996
(6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084355
6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063525
(6R,9S)-9-(4-methoxyphenyl)-6-naphthalen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088344
6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063378

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2878613) is 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LYLCHAAMYDNCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-31(2)21-12-8-19(9-13-21)28-27-25(29-23-6-4-5-7-24(23)30-28)16-20(17-26(27)32)18-10-14-22(33-3)15-11-18/h4-15,20,28-30H,16-17H2,1-3H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 439.56 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2878613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).