(6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H26N4O — CID 7437643

IUPAC(6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)cc1
InChIInChI=1S/C26H26N4O/c1-30(2)20-11-9-17(10-12-20)19-14-23-25(24(31)15-19)26(18-6-5-13-27-16-18)29-22-8-4-3-7-21(22)28-23/h3-13,16,19,26,28-29H,14-15H2,1-2H3/t19-,26+/m1/s1
InChIKeyXAHQIKSTTRYBOC-BCHFMIIMSA-N
MW410.52 g/mol
LogP5.13
Rot. Bonds3

About (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7437643) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7437643
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name(6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)cc1
InChIInChI=1S/C26H26N4O/c1-30(2)20-11-9-17(10-12-20)19-14-23-25(24(31)15-19)26(18-6-5-13-27-16-18)29-22-8-4-3-7-21(22)28-23/h3-13,16,19,26,28-29H,14-15H2,1-2H3/t19-,26+/m1/s1
InChIKeyXAHQIKSTTRYBOC-BCHFMIIMSA-N
XLogP5.13
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

9-(4-methylphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2927166
9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 175653156
(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-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062287
6-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878613
9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3636842
9-[4-(2-methylpropoxy)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065102
9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499216
9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499276
(6R,9S)-9-phenyl-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038080
9-[4-(dimethylamino)phenyl]-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061407
(6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1369244

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7437643) is (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)cc1.
What is the InChIKey of (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XAHQIKSTTRYBOC-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H26N4O/c1-30(2)20-11-9-17(10-12-20)19-14-23-25(24(31)15-19)26(18-6-5-13-27-16-18)29-22-8-4-3-7-21(22)28-23/h3-13,16,19,26,28-29H,14-15H2,1-2H3/t19-,26+/m1/s1.
What are the key properties of (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 410.52 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-[4-(dimethylamino)phenyl]-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7437643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).