[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

C25H27FN6O4 — CID 146488642

IUPAC[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)O[C@H]4CC(=O)N(C(C)C)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H27FN6O4/c1-12(2)32-11-15(8-20(32)33)36-25(34)31-19-7-14-6-16(21(26)22(27)18(14)10-29-19)17-9-30-24-23(13(17)3)28-4-5-35-24/h6-7,9-10,12,15,28H,4-5,8,11,27H2,1-3H3,(H,29,31,34)/t15-/m0/s1
InChIKeyJAYFTMDPEPHGBO-HNNXBMFYSA-N
MW494.53 g/mol
LogP3.69
Rot. Bonds4

About [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 146488642) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
PubChem CID146488642
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)O[C@H]4CC(=O)N(C(C)C)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H27FN6O4/c1-12(2)32-11-15(8-20(32)33)36-25(34)31-19-7-14-6-16(21(26)22(27)18(14)10-29-19)17-9-30-24-23(13(17)3)28-4-5-35-24/h6-7,9-10,12,15,28H,4-5,8,11,27H2,1-3H3,(H,29,31,34)/t15-/m0/s1
InChIKeyJAYFTMDPEPHGBO-HNNXBMFYSA-N
XLogP3.69
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.69
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 [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 146488642) is [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)O[C@H]4CC(=O)N(C(C)C)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
The InChIKey is JAYFTMDPEPHGBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-12(2)32-11-15(8-20(32)33)36-25(34)31-19-7-14-6-16(21(26)22(27)18(14)10-29-19)17-9-30-24-23(13(17)3)28-4-5-35-24/h6-7,9-10,12,15,28H,4-5,8,11,27H2,1-3H3,(H,29,31,34)/t15-/m0/s1.
What are the key properties of [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?
[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 494.53 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146488642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).