(3-imidazol-1-ylcyclobutyl) 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

C25H24FN7O3 — CID 146488637

IUPAC(3-imidazol-1-ylcyclobutyl) 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)OC4CC(n5ccnc5)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H24FN7O3/c1-13-18(10-31-24-23(13)29-3-5-35-24)17-6-14-7-20(30-11-19(14)22(27)21(17)26)32-25(34)36-16-8-15(9-16)33-4-2-28-12-33/h2,4,6-7,10-12,15-16,29H,3,5,8-9,27H2,1H3,(H,30,32,34)
InChIKeyDUFPSMDJXVGGQD-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.28
Rot. Bonds4

About (3-imidazol-1-ylcyclobutyl) 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

(3-imidazol-1-ylcyclobutyl) 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 146488637) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is (3-imidazol-1-ylcyclobutyl) 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(3-imidazol-1-ylcyclobutyl) 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 CID146488637
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Name(3-imidazol-1-ylcyclobutyl) 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)OC4CC(n5ccnc5)C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H24FN7O3/c1-13-18(10-31-24-23(13)29-3-5-35-24)17-6-14-7-20(30-11-19(14)22(27)21(17)26)32-25(34)36-16-8-15(9-16)33-4-2-28-12-33/h2,4,6-7,10-12,15-16,29H,3,5,8-9,27H2,1H3,(H,30,32,34)
InChIKeyDUFPSMDJXVGGQD-UHFFFAOYSA-N
XLogP4.28
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.28
H-Bond Donors ≤ 53
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 (3-imidazol-1-ylcyclobutyl) 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 (3-imidazol-1-ylcyclobutyl) 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 146488637) is (3-imidazol-1-ylcyclobutyl) 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 (3-imidazol-1-ylcyclobutyl) 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 (3-imidazol-1-ylcyclobutyl) 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)OC4CC(n5ccnc5)C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of (3-imidazol-1-ylcyclobutyl) 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 DUFPSMDJXVGGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-13-18(10-31-24-23(13)29-3-5-35-24)17-6-14-7-20(30-11-19(14)22(27)21(17)26)32-25(34)36-16-8-15(9-16)33-4-2-28-12-33/h2,4,6-7,10-12,15-16,29H,3,5,8-9,27H2,1H3,(H,30,32,34).
What are the key properties of (3-imidazol-1-ylcyclobutyl) 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?
(3-imidazol-1-ylcyclobutyl) 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 489.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-imidazol-1-ylcyclobutyl) 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 146488637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).