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

C26H27F2N7O — CID 146310431

IUPAC(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-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)C)C[C@H]4F)ncc2cc1F
InChIInChI=1S/C26H27F2N7O/c1-14-18(10-30-11-21(14)29)17-5-15-7-23(31-9-16(15)6-19(17)27)32-24-8-22-20(28)12-34(26(2,3)4)25(36)13-35(22)33-24/h5-11,20H,12-13,29H2,1-4H3,(H,31,32,33)/t20-/m1/s1
InChIKeyNJYHDLCYSVZTOD-HXUWFJFHSA-N
MW491.55 g/mol
LogP4.92
Rot. Bonds3

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

(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 146310431) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID146310431
Molecular FormulaC26H27F2N7O
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-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)C)C[C@H]4F)ncc2cc1F
InChIInChI=1S/C26H27F2N7O/c1-14-18(10-30-11-21(14)29)17-5-15-7-23(31-9-16(15)6-19(17)27)32-24-8-22-20(28)12-34(26(2,3)4)25(36)13-35(22)33-24/h5-11,20H,12-13,29H2,1-4H3,(H,31,32,33)/t20-/m1/s1
InChIKeyNJYHDLCYSVZTOD-HXUWFJFHSA-N
XLogP4.92
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 146310431) is (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-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)C)C[C@H]4F)ncc2cc1F.
What is the InChIKey of (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is NJYHDLCYSVZTOD-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-14-18(10-30-11-21(14)29)17-5-15-7-23(31-9-16(15)6-19(17)27)32-24-8-22-20(28)12-34(26(2,3)4)25(36)13-35(22)33-24/h5-11,20H,12-13,29H2,1-4H3,(H,31,32,33)/t20-/m1/s1.
What are the key properties of (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
(4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 491.55 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-tert-butyl-4-fluoro-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 146310431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).