(3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile

C24H25N5O — CID 121271719

About (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile

(3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile (PubChem CID 121271719) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile
• PubChem CID: 121271719
• Molecular Formula: C24H25N5O
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.21
• IUPAC Name: (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile
• SMILES: C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4[C@H](C)CC#N)c2N1
• InChI: InChI=1S/C24H25N5O/c1-14-12-22(30)27-20-5-3-4-18(24(20)26-14)17-8-9-21-19(13-17)23(16-6-7-16)28-29(21)15(2)10-11-25/h3-5,8-9,13-16,26H,6-7,10,12H2,1-2H3,(H,27,30)/t14-,15-/m1/s1
• InChIKey: FFXOIFIDSYWNDY-HUUCEWRRSA-N
• XLogP: 5.20
• TPSA: 82.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile?

The IUPAC name of (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile (CID 121271719) is (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile.

What is the SMILES notation for (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile?

The canonical SMILES for (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile is C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4[C@H](C)CC#N)c2N1.

What is the InChIKey of (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile?

The InChIKey is FFXOIFIDSYWNDY-HUUCEWRRSA-N. The full InChI is InChI=1S/C24H25N5O/c1-14-12-22(30)27-20-5-3-4-18(24(20)26-14)17-8-9-21-19(13-17)23(16-6-7-16)28-29(21)15(2)10-11-25/h3-5,8-9,13-16,26H,6-7,10,12H2,1-2H3,(H,27,30)/t14-,15-/m1/s1.

What are the key properties of (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile?

(3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile has a molecular weight of 399.50 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-cyclopropyl-5-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]indazol-1-yl]butanenitrile is sourced from PubChem (CID 121271719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).