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

C23H22F2N8O — CID 135342582

IUPAC(4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C[C@@H]4F)ncc2c(N)c1F
InChIInChI=1S/C23H22F2N8O/c1-11-14(6-28-8-17(11)26)13-3-12-4-19(29-7-15(12)23(27)22(13)25)30-20-5-18-16(24)9-32(2)21(34)10-33(18)31-20/h3-8,16H,9-10,26-27H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyUZYAAUPDBGHHCQ-INIZCTEOSA-N
MW464.48 g/mol
LogP3.33
Rot. Bonds3

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

(4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342582) has the molecular formula C23H22F2N8O and a molecular weight of 464.48 g/mol. Its IUPAC name is (4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name(4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342582
Molecular FormulaC23H22F2N8O
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name(4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C[C@@H]4F)ncc2c(N)c1F
InChIInChI=1S/C23H22F2N8O/c1-11-14(6-28-8-17(11)26)13-3-12-4-19(29-7-15(12)23(27)22(13)25)30-20-5-18-16(24)9-32(2)21(34)10-33(18)31-20/h3-8,16H,9-10,26-27H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyUZYAAUPDBGHHCQ-INIZCTEOSA-N
XLogP3.33
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of (4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342582) is (4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for (4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for (4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)C[C@@H]4F)ncc2c(N)c1F.
What is the InChIKey of (4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is UZYAAUPDBGHHCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22F2N8O/c1-11-14(6-28-8-17(11)26)13-3-12-4-19(29-7-15(12)23(27)22(13)25)30-20-5-18-16(24)9-32(2)21(34)10-33(18)31-20/h3-8,16H,9-10,26-27H2,1-2H3,(H,29,30,31)/t16-/m0/s1.
What are the key properties of (4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
(4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 464.48 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-4-fluoro-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).