[1-(1-hydroxyethyl)pyrrolidin-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

C24H27FN6O4 — CID 146499334

IUPAC[1-(1-hydroxyethyl)pyrrolidin-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)OC4CCN(C(C)O)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H27FN6O4/c1-12-17(9-29-23-22(12)27-4-6-34-23)16-7-14-8-19(28-10-18(14)21(26)20(16)25)30-24(33)35-15-3-5-31(11-15)13(2)32/h7-10,13,15,27,32H,3-6,11,26H2,1-2H3,(H,28,30,33)
InChIKeyIQBYXJJBWAFRQM-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.09
Rot. Bonds4

About [1-(1-hydroxyethyl)pyrrolidin-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

[1-(1-hydroxyethyl)pyrrolidin-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 146499334) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is [1-(1-hydroxyethyl)pyrrolidin-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[1-(1-hydroxyethyl)pyrrolidin-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 CID146499334
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC Name[1-(1-hydroxyethyl)pyrrolidin-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)OC4CCN(C(C)O)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H27FN6O4/c1-12-17(9-29-23-22(12)27-4-6-34-23)16-7-14-8-19(28-10-18(14)21(26)20(16)25)30-24(33)35-15-3-5-31(11-15)13(2)32/h7-10,13,15,27,32H,3-6,11,26H2,1-2H3,(H,28,30,33)
InChIKeyIQBYXJJBWAFRQM-UHFFFAOYSA-N
XLogP3.09
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-hydroxyethyl)pyrrolidin-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 [1-(1-hydroxyethyl)pyrrolidin-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 146499334) is [1-(1-hydroxyethyl)pyrrolidin-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 [1-(1-hydroxyethyl)pyrrolidin-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 [1-(1-hydroxyethyl)pyrrolidin-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)OC4CCN(C(C)O)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [1-(1-hydroxyethyl)pyrrolidin-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 IQBYXJJBWAFRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4/c1-12-17(9-29-23-22(12)27-4-6-34-23)16-7-14-8-19(28-10-18(14)21(26)20(16)25)30-24(33)35-15-3-5-31(11-15)13(2)32/h7-10,13,15,27,32H,3-6,11,26H2,1-2H3,(H,28,30,33).
What are the key properties of [1-(1-hydroxyethyl)pyrrolidin-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?
[1-(1-hydroxyethyl)pyrrolidin-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 482.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-hydroxyethyl)pyrrolidin-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 146499334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).