2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C27H27FN6O3 — CID 158494989

IUPAC2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3cc2F)cnc2c1[C@](C)(O)CCO2
InChIInChI=1S/C27H27FN6O3/c1-15-20(13-30-26-25(15)27(2,36)5-7-37-26)19-8-16-10-22(29-12-17(16)9-21(19)28)31-23-11-18-4-6-33(3)24(35)14-34(18)32-23/h8-13,36H,4-7,14H2,1-3H3,(H,29,31,32)/t27-/m1/s1
InChIKeyHJDXXMRLTGTLCT-HHHXNRCGSA-N
MW502.55 g/mol
LogP3.69
Rot. Bonds3

About 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 158494989) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID158494989
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3cc2F)cnc2c1[C@](C)(O)CCO2
InChIInChI=1S/C27H27FN6O3/c1-15-20(13-30-26-25(15)27(2,36)5-7-37-26)19-8-16-10-22(29-12-17(16)9-21(19)28)31-23-11-18-4-6-33(3)24(35)14-34(18)32-23/h8-13,36H,4-7,14H2,1-3H3,(H,29,31,32)/t27-/m1/s1
InChIKeyHJDXXMRLTGTLCT-HHHXNRCGSA-N
XLogP3.69
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-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 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 158494989) is 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3cc2F)cnc2c1[C@](C)(O)CCO2.
What is the InChIKey of 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is HJDXXMRLTGTLCT-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-15-20(13-30-26-25(15)27(2,36)5-7-37-26)19-8-16-10-22(29-12-17(16)9-21(19)28)31-23-11-18-4-6-33(3)24(35)14-34(18)32-23/h8-13,36H,4-7,14H2,1-3H3,(H,29,31,32)/t27-/m1/s1.
What are the key properties of 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 502.55 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-fluoro-6-[(4R)-4-hydroxy-4,5-dimethyl-2,3-dihydropyrano[2,3-b]pyridin-6-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 158494989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).