[(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate

C24H25FN6O4 — CID 146488635

IUPAC[(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCCc1c(-c2cc3cc(NC(=O)O[C@@H]4CC(=O)N(C)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H25FN6O4/c1-3-14-17(10-29-23-22(14)27-4-5-34-23)15-6-12-7-18(28-9-16(12)21(26)20(15)25)30-24(33)35-13-8-19(32)31(2)11-13/h6-7,9-10,13,27H,3-5,8,11,26H2,1-2H3,(H,28,30,33)/t13-/m1/s1
InChIKeyWLSZZLWVCZKYMX-CYBMUJFWSA-N
MW480.50 g/mol
LogP3.16
Rot. Bonds4

About [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate

[(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate (PubChem CID 146488635) has the molecular formula C24H25FN6O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate
PubChem CID146488635
Molecular FormulaC24H25FN6O4
Molecular Weight480.50 g/mol
Exact Mass480.19
IUPAC Name[(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate
SMILESCCc1c(-c2cc3cc(NC(=O)O[C@@H]4CC(=O)N(C)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H25FN6O4/c1-3-14-17(10-29-23-22(14)27-4-5-34-23)15-6-12-7-18(28-9-16(12)21(26)20(15)25)30-24(33)35-13-8-19(32)31(2)11-13/h6-7,9-10,13,27H,3-5,8,11,26H2,1-2H3,(H,28,30,33)/t13-/m1/s1
InChIKeyWLSZZLWVCZKYMX-CYBMUJFWSA-N
XLogP3.16
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.16
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 [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate?
The IUPAC name of [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate (CID 146488635) is [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate.
What is the SMILES notation for [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate?
The canonical SMILES for [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate is CCc1c(-c2cc3cc(NC(=O)O[C@@H]4CC(=O)N(C)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate?
The InChIKey is WLSZZLWVCZKYMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25FN6O4/c1-3-14-17(10-29-23-22(14)27-4-5-34-23)15-6-12-7-18(28-9-16(12)21(26)20(15)25)30-24(33)35-13-8-19(32)31(2)11-13/h6-7,9-10,13,27H,3-5,8,11,26H2,1-2H3,(H,28,30,33)/t13-/m1/s1.
What are the key properties of [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate?
[(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate has a molecular weight of 480.50 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-6-(8-ethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7-fluoroisoquinolin-3-yl]carbamate is sourced from PubChem (CID 146488635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).