(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C22H25N3O — CID 713973

IUPAC(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H25N3O/c1-13-8-16-17(9-14(13)2)25-21(15-6-5-7-23-12-15)20-18(24-16)10-22(3,4)11-19(20)26/h5-9,12,21,24-25H,10-11H2,1-4H3/t21-/m1/s1
InChIKeyNCIKIXIOZWWGIC-OAQYLSRUSA-N
MW347.46 g/mol
LogP4.92
Rot. Bonds1

About (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 713973) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID713973
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H25N3O/c1-13-8-16-17(9-14(13)2)25-21(15-6-5-7-23-12-15)20-18(24-16)10-22(3,4)11-19(20)26/h5-9,12,21,24-25H,10-11H2,1-4H3/t21-/m1/s1
InChIKeyNCIKIXIOZWWGIC-OAQYLSRUSA-N
XLogP4.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 170908421
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
6-(2-hydroxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3152933
(6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7349609
(6S)-6-(4-hydroxy-3-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1081460
(6R)-6-(2,5-difluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038717
(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1476855
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7084279
(6R)-3,9,9-trimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40513080
(6R)-2,3,9,9-tetramethyl-6-[(E)-2-phenylethenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1395902

Frequently Asked Questions

What is the IUPAC name of (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 713973) is (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)N[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NCIKIXIOZWWGIC-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N3O/c1-13-8-16-17(9-14(13)2)25-21(15-6-5-7-23-12-15)20-18(24-16)10-22(3,4)11-19(20)26/h5-9,12,21,24-25H,10-11H2,1-4H3/t21-/m1/s1.
What are the key properties of (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 347.46 g/mol, XLogP of 4.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 713973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).