(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

C24H24FN7O — CID 135342702

IUPAC(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
SMILESCc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C[C@@H]4C)ncc2c(N)c1F
InChIInChI=1S/C24H24FN7O/c1-13-4-5-27-9-17(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/h4-10,14H,11-12,26H2,1-3H3,(H,28,29,30)/t14-/m0/s1
InChIKeyPVQUMNRWYYNXEH-AWEZNQCLSA-N
MW445.50 g/mol
LogP3.84
Rot. Bonds3

About (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

(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 135342702) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is (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(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 CID135342702
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name(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
SMILESCc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C[C@@H]4C)ncc2c(N)c1F
InChIInChI=1S/C24H24FN7O/c1-13-4-5-27-9-17(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/h4-10,14H,11-12,26H2,1-3H3,(H,28,29,30)/t14-/m0/s1
InChIKeyPVQUMNRWYYNXEH-AWEZNQCLSA-N
XLogP3.84
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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 (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 135342702) is (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 (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 (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.
What is the InChIKey of (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 PVQUMNRWYYNXEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-13-4-5-27-9-17(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/h4-10,14H,11-12,26H2,1-3H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of (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?
(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 445.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 135342702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).