(1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C29H31FN4O6 — CID 121316220

IUPAC(1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)c1cc(=O)[nH]o1)[C@H]2C(=O)Nc1ccc(C(C)(C)C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C29H31FN4O6/c1-29(2,28(38)33-11-4-5-12-33)21-9-6-18(15-22(21)30)31-26(36)25-20-8-7-19(39-3)14-17(20)10-13-34(25)27(37)23-16-24(35)32-40-23/h6-9,14-16,25H,4-5,10-13H2,1-3H3,(H,31,36)(H,32,35)/t25-/m1/s1
InChIKeyOUHZELCOVKWFQS-RUZDIDTESA-N
MW550.59 g/mol
LogP3.39
Rot. Bonds6

About (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 121316220) has the molecular formula C29H31FN4O6 and a molecular weight of 550.59 g/mol. Its IUPAC name is (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID121316220
Molecular FormulaC29H31FN4O6
Molecular Weight550.59 g/mol
Exact Mass550.22
IUPAC Name(1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)c1cc(=O)[nH]o1)[C@H]2C(=O)Nc1ccc(C(C)(C)C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C29H31FN4O6/c1-29(2,28(38)33-11-4-5-12-33)21-9-6-18(15-22(21)30)31-26(36)25-20-8-7-19(39-3)14-17(20)10-13-34(25)27(37)23-16-24(35)32-40-23/h6-9,14-16,25H,4-5,10-13H2,1-3H3,(H,31,36)(H,32,35)/t25-/m1/s1
InChIKeyOUHZELCOVKWFQS-RUZDIDTESA-N
XLogP3.39
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 121316220) is (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1ccc2c(c1)CCN(C(=O)c1cc(=O)[nH]o1)[C@H]2C(=O)Nc1ccc(C(C)(C)C(=O)N2CCCC2)c(F)c1.
What is the InChIKey of (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is OUHZELCOVKWFQS-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31FN4O6/c1-29(2,28(38)33-11-4-5-12-33)21-9-6-18(15-22(21)30)31-26(36)25-20-8-7-19(39-3)14-17(20)10-13-34(25)27(37)23-16-24(35)32-40-23/h6-9,14-16,25H,4-5,10-13H2,1-3H3,(H,31,36)(H,32,35)/t25-/m1/s1.
What are the key properties of (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 550.59 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[3-fluoro-4-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)phenyl]-6-methoxy-2-(3-oxo-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 121316220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).