[(3S)-1-methyl-5-oxopyrrolidin-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

C23H23FN6O4 — CID 146488329

IUPAC[(3S)-1-methyl-5-oxopyrrolidin-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)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H23FN6O4/c1-11-15(8-28-22-21(11)26-3-4-33-22)14-5-12-6-17(27-9-16(12)20(25)19(14)24)29-23(32)34-13-7-18(31)30(2)10-13/h5-6,8-9,13,26H,3-4,7,10,25H2,1-2H3,(H,27,29,32)/t13-/m0/s1
InChIKeyXTYVAMDHUVQHDD-ZDUSSCGKSA-N
MW466.47 g/mol
LogP2.91
Rot. Bonds3

About [(3S)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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 146488329) has the molecular formula C23H23FN6O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is [(3S)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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 CID146488329
Molecular FormulaC23H23FN6O4
Molecular Weight466.47 g/mol
Exact Mass466.18
IUPAC Name[(3S)-1-methyl-5-oxopyrrolidin-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)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H23FN6O4/c1-11-15(8-28-22-21(11)26-3-4-33-22)14-5-12-6-17(27-9-16(12)20(25)19(14)24)29-23(32)34-13-7-18(31)30(2)10-13/h5-6,8-9,13,26H,3-4,7,10,25H2,1-2H3,(H,27,29,32)/t13-/m0/s1
InChIKeyXTYVAMDHUVQHDD-ZDUSSCGKSA-N
XLogP2.91
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.91
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)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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 146488329) is [(3S)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(3S)-1-methyl-5-oxopyrrolidin-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 XTYVAMDHUVQHDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23FN6O4/c1-11-15(8-28-22-21(11)26-3-4-33-22)14-5-12-6-17(27-9-16(12)20(25)19(14)24)29-23(32)34-13-7-18(31)30(2)10-13/h5-6,8-9,13,26H,3-4,7,10,25H2,1-2H3,(H,27,29,32)/t13-/m0/s1.
What are the key properties of [(3S)-1-methyl-5-oxopyrrolidin-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)-1-methyl-5-oxopyrrolidin-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 466.47 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methyl-5-oxopyrrolidin-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 146488329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).