6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C31H35N3O2 — CID 17063525

IUPAC6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C31H35N3O2/c1-20(2)19-36-25-15-11-21(12-16-25)23-17-28-30(29(35)18-23)31(22-9-13-24(14-10-22)34(3)4)33-27-8-6-5-7-26(27)32-28/h5-16,20,23,31-33H,17-19H2,1-4H3
InChIKeyHALQRRFOHQTOPP-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.77
Rot. Bonds6

About 6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063525) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17063525
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C31H35N3O2/c1-20(2)19-36-25-15-11-21(12-16-25)23-17-28-30(29(35)18-23)31(22-9-13-24(14-10-22)34(3)4)33-27-8-6-5-7-26(27)32-28/h5-16,20,23,31-33H,17-19H2,1-4H3
InChIKeyHALQRRFOHQTOPP-UHFFFAOYSA-N
XLogP6.77
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878613
9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065083
9-[4-(2-methylpropoxy)phenyl]-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061485
9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 175653156
9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065102
(6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084355
9-[4-(2-methylpropoxy)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063841
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-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063940
9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065140
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063525) is 6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-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-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HALQRRFOHQTOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-20(2)19-36-25-15-11-21(12-16-25)23-17-28-30(29(35)18-23)31(22-9-13-24(14-10-22)34(3)4)33-27-8-6-5-7-26(27)32-28/h5-16,20,23,31-33H,17-19H2,1-4H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-[4-(dimethylamino)phenyl]-9-[4-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 481.64 g/mol, XLogP of 6.77, 6 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-(2-methylpropoxy)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).