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

C20H23FN6O2 — CID 135342861

IUPAC2-[(8-amino-7-fluoro-6-methoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOc1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F
InChIInChI=1S/C20H23FN6O2/c1-11(2)26-5-4-13-8-17(25-27(13)10-18(26)28)24-16-7-12-6-15(29-3)19(21)20(22)14(12)9-23-16/h6-9,11H,4-5,10,22H2,1-3H3,(H,23,24,25)
InChIKeyPUXPZYQZFHUJJR-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.70
Rot. Bonds4

About 2-[(8-amino-7-fluoro-6-methoxyisoquinolin-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-methoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342861) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[(8-amino-7-fluoro-6-methoxyisoquinolin-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-methoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342861
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name2-[(8-amino-7-fluoro-6-methoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOc1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F
InChIInChI=1S/C20H23FN6O2/c1-11(2)26-5-4-13-8-17(25-27(13)10-18(26)28)24-16-7-12-6-15(29-3)19(21)20(22)14(12)9-23-16/h6-9,11H,4-5,10,22H2,1-3H3,(H,23,24,25)
InChIKeyPUXPZYQZFHUJJR-UHFFFAOYSA-N
XLogP2.70
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-amino-7-fluoro-6-methoxyisoquinolin-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-methoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342861) is 2-[(8-amino-7-fluoro-6-methoxyisoquinolin-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-methoxyisoquinolin-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-methoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is COc1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F.
What is the InChIKey of 2-[(8-amino-7-fluoro-6-methoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is PUXPZYQZFHUJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-11(2)26-5-4-13-8-17(25-27(13)10-18(26)28)24-16-7-12-6-15(29-3)19(21)20(22)14(12)9-23-16/h6-9,11H,4-5,10,22H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[(8-amino-7-fluoro-6-methoxyisoquinolin-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-methoxyisoquinolin-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 398.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-amino-7-fluoro-6-methoxyisoquinolin-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 135342861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).