cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C20H18FN3O2 — CID 71114963

IUPACcis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCOc1nccc(C)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIInChI=1S/C20H18FN3O2/c1-11-5-6-22-20(26-2)18(11)13-4-3-12-8-17(23-10-14(12)7-13)24-19(25)15-9-16(15)21/h3-8,10,15-16H,9H2,1-2H3,(H,23,24,25)/t15-,16+/m1/s1
InChIKeyUIAJHWCAXWDRPD-CVEARBPZSA-N
MW351.38 g/mol
LogP3.91
Rot. Bonds4

About cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 71114963) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID71114963
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Namecis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCOc1nccc(C)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIInChI=1S/C20H18FN3O2/c1-11-5-6-22-20(26-2)18(11)13-4-3-12-8-17(23-10-14(12)7-13)24-19(25)15-9-16(15)21/h3-8,10,15-16H,9H2,1-2H3,(H,23,24,25)/t15-,16+/m1/s1
InChIKeyUIAJHWCAXWDRPD-CVEARBPZSA-N
XLogP3.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 71114963) is cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is COc1nccc(C)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is UIAJHWCAXWDRPD-CVEARBPZSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-11-5-6-22-20(26-2)18(11)13-4-3-12-8-17(23-10-14(12)7-13)24-19(25)15-9-16(15)21/h3-8,10,15-16H,9H2,1-2H3,(H,23,24,25)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[7-(2-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71114963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).