[(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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

C24H22FN7O3 — CID 146465465

IUPAC[(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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]4Cc5nccn5C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H22FN7O3/c1-12-16(9-30-23-22(12)28-3-5-34-23)15-6-13-7-18(29-10-17(13)21(26)20(15)25)31-24(33)35-14-8-19-27-2-4-32(19)11-14/h2,4,6-7,9-10,14,28H,3,5,8,11,26H2,1H3,(H,29,31,33)/t14-/m0/s1
InChIKeyHNPGZLDYIHMGIP-AWEZNQCLSA-N
MW475.48 g/mol
LogP3.50
Rot. Bonds3

About [(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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-a]imidazol-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 146465465) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is [(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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-a]imidazol-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 CID146465465
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name[(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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]4Cc5nccn5C4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H22FN7O3/c1-12-16(9-30-23-22(12)28-3-5-34-23)15-6-13-7-18(29-10-17(13)21(26)20(15)25)31-24(33)35-14-8-19-27-2-4-32(19)11-14/h2,4,6-7,9-10,14,28H,3,5,8,11,26H2,1H3,(H,29,31,33)/t14-/m0/s1
InChIKeyHNPGZLDYIHMGIP-AWEZNQCLSA-N
XLogP3.50
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.50
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 [(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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-a]imidazol-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 146465465) is [(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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-a]imidazol-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-a]imidazol-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]4Cc5nccn5C4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of [(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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 HNPGZLDYIHMGIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-12-16(9-30-23-22(12)28-3-5-34-23)15-6-13-7-18(29-10-17(13)21(26)20(15)25)31-24(33)35-14-8-19-27-2-4-32(19)11-14/h2,4,6-7,9-10,14,28H,3,5,8,11,26H2,1H3,(H,29,31,33)/t14-/m0/s1.
What are the key properties of [(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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-a]imidazol-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 475.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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 146465465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).