(1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C26H26FN7O2 — CID 135342827

IUPAC(1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1c(-c2cc3cc(NC(=O)[C@H]4[C@H](C)[C@@H]4c4cnn(C)c4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H26FN7O2/c1-12-17(9-31-26-24(12)29-4-5-36-26)16-6-14-7-19(30-10-18(14)23(28)22(16)27)33-25(35)21-13(2)20(21)15-8-32-34(3)11-15/h6-11,13,20-21,29H,4-5,28H2,1-3H3,(H,30,33,35)/t13-,20-,21+/m1/s1
InChIKeyRBADCRXCDMFMLD-PZVFOTJXSA-N
MW487.54 g/mol
LogP3.85
Rot. Bonds4

About (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135342827) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135342827
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name(1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1c(-c2cc3cc(NC(=O)[C@H]4[C@H](C)[C@@H]4c4cnn(C)c4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H26FN7O2/c1-12-17(9-31-26-24(12)29-4-5-36-26)16-6-14-7-19(30-10-18(14)23(28)22(16)27)33-25(35)21-13(2)20(21)15-8-32-34(3)11-15/h6-11,13,20-21,29H,4-5,28H2,1-3H3,(H,30,33,35)/t13-,20-,21+/m1/s1
InChIKeyRBADCRXCDMFMLD-PZVFOTJXSA-N
XLogP3.85
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135342827) is (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1c(-c2cc3cc(NC(=O)[C@H]4[C@H](C)[C@@H]4c4cnn(C)c4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is RBADCRXCDMFMLD-PZVFOTJXSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-12-17(9-31-26-24(12)29-4-5-36-26)16-6-14-7-19(30-10-18(14)23(28)22(16)27)33-25(35)21-13(2)20(21)15-8-32-34(3)11-15/h6-11,13,20-21,29H,4-5,28H2,1-3H3,(H,30,33,35)/t13-,20-,21+/m1/s1.
What are the key properties of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135342827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).