(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C20H24N4O — CID 6955252

IUPAC(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1c([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@H]32)cnn1C
InChIInChI=1S/C20H24N4O/c1-12-13(11-21-24(12)4)19-18-16(9-20(2,3)10-17(18)25)22-14-7-5-6-8-15(14)23-19/h5-8,11,18-19,23H,9-10H2,1-4H3/t18-,19-/m0/s1
InChIKeyTVCIBGXKIWKMHB-OALUTQOASA-N
MW336.44 g/mol
LogP3.97
Rot. Bonds1

About (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 6955252) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID6955252
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1c([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@H]32)cnn1C
InChIInChI=1S/C20H24N4O/c1-12-13(11-21-24(12)4)19-18-16(9-20(2,3)10-17(18)25)22-14-7-5-6-8-15(14)23-19/h5-8,11,18-19,23H,9-10H2,1-4H3/t18-,19-/m0/s1
InChIKeyTVCIBGXKIWKMHB-OALUTQOASA-N
XLogP3.97
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 134715917
(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6937678
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one
CID 91363042
4-(2,2-dimethylpyrrolidin-3-yl)-1,5-dimethylpyrazole
CID 79584128
(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7460799
(6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 126343289
(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6965960
3,7,7-trimethyl-4-(2-methylphenyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123607285
4-amino-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydroimidazol-2-one
CID 79961898
(6R)-6-(1,5-dimethylpyrazol-4-yl)-5-hexanoyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41089979
3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123584087

Frequently Asked Questions

What is the IUPAC name of (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 6955252) is (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1c([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@H]32)cnn1C.
What is the InChIKey of (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is TVCIBGXKIWKMHB-OALUTQOASA-N. The full InChI is InChI=1S/C20H24N4O/c1-12-13(11-21-24(12)4)19-18-16(9-20(2,3)10-17(18)25)22-14-7-5-6-8-15(14)23-19/h5-8,11,18-19,23H,9-10H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 336.44 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6955252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).