1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile

C19H17N5O — CID 121271756

IUPAC1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C#N)nn4C)c2N1
InChIInChI=1S/C19H17N5O/c1-11-8-18(25)22-15-5-3-4-13(19(15)21-11)12-6-7-17-14(9-12)16(10-20)23-24(17)2/h3-7,9,11,21H,8H2,1-2H3,(H,22,25)/t11-/m1/s1
InChIKeyBVGBDKUISALXAL-LLVKDONJSA-N
MW331.38 g/mol
LogP3.25
Rot. Bonds1

About 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile

1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile (PubChem CID 121271756) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile
PubChem CID121271756
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C#N)nn4C)c2N1
InChIInChI=1S/C19H17N5O/c1-11-8-18(25)22-15-5-3-4-13(19(15)21-11)12-6-7-17-14(9-12)16(10-20)23-24(17)2/h3-7,9,11,21H,8H2,1-2H3,(H,22,25)/t11-/m1/s1
InChIKeyBVGBDKUISALXAL-LLVKDONJSA-N
XLogP3.25
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-4,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 121271792
(4r)-6-(3-Cyclopropyl-1-Methyl-1h-Indazol-5-Yl)-4-Methyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One
CID 121271781
CID 121271742
CID 121271742
(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121277864
(4R)-4-methyl-6-(1-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121278155
4-[[2-(4-Aminopiperidin-1-yl)-2-oxoethyl]-[(1-methylindazol-5-yl)methyl]amino]benzonitrile
CID 137658380
(S)-N-((2S,3S)-1-Acetyl-5-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide
CID 73425656
(S)-N-((S)-5-acetyl-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-oxo-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118076573
3-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 863074
(4S)-4-methyl-6-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 127051477
US9611224, Example 1b
CID 89923022
(S)-N-((S)-7-cyano-1-((1-methyl-1H-indazol-3-yl)methyl)-5-(2-(methylsulfonyl)acetyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118076701

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile?
The IUPAC name of 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile (CID 121271756) is 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile.
What is the SMILES notation for 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile?
The canonical SMILES for 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile is C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C#N)nn4C)c2N1.
What is the InChIKey of 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile?
The InChIKey is BVGBDKUISALXAL-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17N5O/c1-11-8-18(25)22-15-5-3-4-13(19(15)21-11)12-6-7-17-14(9-12)16(10-20)23-24(17)2/h3-7,9,11,21H,8H2,1-2H3,(H,22,25)/t11-/m1/s1.
What are the key properties of 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile?
1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazole-3-carbonitrile is sourced from PubChem (CID 121271756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).