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

C26H28FN7O2 — CID 135342653

IUPAC2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(CO)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F
InChIInChI=1S/C26H28FN7O2/c1-14(2)33-5-4-18-8-23(32-34(18)12-24(33)36)31-22-7-16-6-19(25(27)26(28)21(16)11-30-22)20-10-29-9-17(13-35)15(20)3/h6-11,14,35H,4-5,12-13,28H2,1-3H3,(H,30,31,32)
InChIKeyHXVKGWPLFCHWJW-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.55
Rot. Bonds5

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

2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342653) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342653
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(CO)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F
InChIInChI=1S/C26H28FN7O2/c1-14(2)33-5-4-18-8-23(32-34(18)12-24(33)36)31-22-7-16-6-19(25(27)26(28)21(16)11-30-22)20-10-29-9-17(13-35)15(20)3/h6-11,14,35H,4-5,12-13,28H2,1-3H3,(H,30,31,32)
InChIKeyHXVKGWPLFCHWJW-UHFFFAOYSA-N
XLogP3.55
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-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 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342653) is 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(CO)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is HXVKGWPLFCHWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-14(2)33-5-4-18-8-23(32-34(18)12-24(33)36)31-22-7-16-6-19(25(27)26(28)21(16)11-30-22)20-10-29-9-17(13-35)15(20)3/h6-11,14,35H,4-5,12-13,28H2,1-3H3,(H,30,31,32).
What are the key properties of 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 489.56 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).