(4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C48H48F2N14O2 — CID 157463097

About (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

(4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 157463097) has the molecular formula C48H48F2N14O2 and a molecular weight of 891.00 g/mol. Its IUPAC name is (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 157463097
• Molecular Formula: C48H48F2N14O2
• Molecular Weight: 891.00 g/mol
• Exact Mass: 890.41
• IUPAC Name: (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: Cc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C[C@@H]4C)ncc2c(N)c1F.Cc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C[C@H]4C)ncc2c(N)c1F
• InChI: InChI=1S/2C24H24FN7O/c2*1-13-4-5-27-9-17(13)16-6-15-7-20(28-10-18(15)24(26)23(16)25)29-21-8-19-14(2)11-31(3)22(33)12-32(19)30-21/h2*4-10,14H,11-12,26H2,1-3H3,(H,28,29,30)/t2*14-/m10/s1
• InChIKey: BUDUGERPRGILCW-IKFJUQJOSA-N
• XLogP: 7.68
• TPSA: 203.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.00
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The IUPAC name of (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 157463097) is (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

What is the SMILES notation for (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The canonical SMILES for (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C[C@@H]4C)ncc2c(N)c1F.Cc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C[C@H]4C)ncc2c(N)c1F.

What is the InChIKey of (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The InChIKey is BUDUGERPRGILCW-IKFJUQJOSA-N. The full InChI is InChI=1S/2C24H24FN7O/c2*1-13-4-5-27-9-17(13)16-6-15-7-20(28-10-18(15)24(26)23(16)25)29-21-8-19-14(2)11-31(3)22(33)12-32(19)30-21/h2*4-10,14H,11-12,26H2,1-3H3,(H,28,29,30)/t2*14-/m10/s1.

What are the key properties of (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

(4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 891.00 g/mol, XLogP of 7.68, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;(4S)-2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 157463097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).