1-hydroxypropan-2-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

C21H22FN5O4 — CID 146464825

IUPAC1-hydroxypropan-2-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)OC(C)CO)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C21H22FN5O4/c1-10(9-28)31-21(29)27-16-6-12-5-13(17(22)18(23)15(12)8-25-16)14-7-26-20-19(11(14)2)24-3-4-30-20/h5-8,10,24,28H,3-4,9,23H2,1-2H3,(H,25,27,29)
InChIKeyHFUUUBODBKDSIN-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.06
Rot. Bonds4

About 1-hydroxypropan-2-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-hydroxypropan-2-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 146464825) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 1-hydroxypropan-2-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 Name1-hydroxypropan-2-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 CID146464825
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name1-hydroxypropan-2-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)OC(C)CO)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C21H22FN5O4/c1-10(9-28)31-21(29)27-16-6-12-5-13(17(22)18(23)15(12)8-25-16)14-7-26-20-19(11(14)2)24-3-4-30-20/h5-8,10,24,28H,3-4,9,23H2,1-2H3,(H,25,27,29)
InChIKeyHFUUUBODBKDSIN-UHFFFAOYSA-N
XLogP3.06
TPSA131.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.06
H-Bond Donors ≤ 54
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 1-hydroxypropan-2-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-hydroxypropan-2-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 146464825) is 1-hydroxypropan-2-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-hydroxypropan-2-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-hydroxypropan-2-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)OC(C)CO)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 1-hydroxypropan-2-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 HFUUUBODBKDSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-10(9-28)31-21(29)27-16-6-12-5-13(17(22)18(23)15(12)8-25-16)14-7-26-20-19(11(14)2)24-3-4-30-20/h5-8,10,24,28H,3-4,9,23H2,1-2H3,(H,25,27,29).
What are the key properties of 1-hydroxypropan-2-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-hydroxypropan-2-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 427.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-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 146464825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).