[(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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

C23H21FN8O3 — CID 146463592

IUPAC[(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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]4Cc5ncnn5C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H21FN8O3/c1-11-15(7-28-22-21(11)26-2-3-34-22)14-4-12-5-17(27-8-16(12)20(25)19(14)24)31-23(33)35-13-6-18-29-10-30-32(18)9-13/h4-5,7-8,10,13,26H,2-3,6,9,25H2,1H3,(H,27,31,33)/t13-/m0/s1
InChIKeyVCRDFTOMZDSUFE-ZDUSSCGKSA-N
MW476.47 g/mol
LogP2.90
Rot. Bonds3

About [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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

[(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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 146463592) has the molecular formula C23H21FN8O3 and a molecular weight of 476.47 g/mol. Its IUPAC name is [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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[(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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 CID146463592
Molecular FormulaC23H21FN8O3
Molecular Weight476.47 g/mol
Exact Mass476.17
IUPAC Name[(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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]4Cc5ncnn5C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H21FN8O3/c1-11-15(7-28-22-21(11)26-2-3-34-22)14-4-12-5-17(27-8-16(12)20(25)19(14)24)31-23(33)35-13-6-18-29-10-30-32(18)9-13/h4-5,7-8,10,13,26H,2-3,6,9,25H2,1H3,(H,27,31,33)/t13-/m0/s1
InChIKeyVCRDFTOMZDSUFE-ZDUSSCGKSA-N
XLogP2.90
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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 [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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 146463592) is [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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 [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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 [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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]4Cc5ncnn5C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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 VCRDFTOMZDSUFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21FN8O3/c1-11-15(7-28-22-21(11)26-2-3-34-22)14-4-12-5-17(27-8-16(12)20(25)19(14)24)31-23(33)35-13-6-18-29-10-30-32(18)9-13/h4-5,7-8,10,13,26H,2-3,6,9,25H2,1H3,(H,27,31,33)/t13-/m0/s1.
What are the key properties of [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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?
[(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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 476.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-6-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 146463592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).