2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C27H28FN7O3 — CID 146310252

IUPAC2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)CO)CC5)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C27H28FN7O3/c1-15(14-36)34-5-3-19-10-24(33-35(19)13-25(34)37)32-23-9-17-7-20(22(28)8-18(17)11-30-23)21-12-31-27-26(16(21)2)29-4-6-38-27/h7-12,15,29,36H,3-6,13-14H2,1-2H3,(H,30,32,33)
InChIKeyWJDJREQUROFNES-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.25
Rot. Bonds5

About 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 146310252) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID146310252
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC Name2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)CO)CC5)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C27H28FN7O3/c1-15(14-36)34-5-3-19-10-24(33-35(19)13-25(34)37)32-23-9-17-7-20(22(28)8-18(17)11-30-23)21-12-31-27-26(16(21)2)29-4-6-38-27/h7-12,15,29,36H,3-6,13-14H2,1-2H3,(H,30,32,33)
InChIKeyWJDJREQUROFNES-UHFFFAOYSA-N
XLogP3.25
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-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-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 146310252) is 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)CO)CC5)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is WJDJREQUROFNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-15(14-36)34-5-3-19-10-24(33-35(19)13-25(34)37)32-23-9-17-7-20(22(28)8-18(17)11-30-23)21-12-31-27-26(16(21)2)29-4-6-38-27/h7-12,15,29,36H,3-6,13-14H2,1-2H3,(H,30,32,33).
What are the key properties of 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 517.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-(1-hydroxypropan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 146310252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).