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

C20H18FN3O2 — CID 71115016

IUPACcis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccnc(CO)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIInChI=1S/C20H18FN3O2/c1-11-4-5-22-17(10-25)19(11)13-3-2-12-7-18(23-9-14(12)6-13)24-20(26)15-8-16(15)21/h2-7,9,15-16,25H,8,10H2,1H3,(H,23,24,26)/t15-,16+/m1/s1
InChIKeyMDTXPAMYMXPVET-CVEARBPZSA-N
MW351.38 g/mol
LogP3.39
Rot. Bonds4

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

cis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 71115016) 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-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID71115016
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Namecis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccnc(CO)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIInChI=1S/C20H18FN3O2/c1-11-4-5-22-17(10-25)19(11)13-3-2-12-7-18(23-9-14(12)6-13)24-20(26)15-8-16(15)21/h2-7,9,15-16,25H,8,10H2,1H3,(H,23,24,26)/t15-,16+/m1/s1
InChIKeyMDTXPAMYMXPVET-CVEARBPZSA-N
XLogP3.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
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-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 71115016) is cis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1ccnc(CO)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is MDTXPAMYMXPVET-CVEARBPZSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-11-4-5-22-17(10-25)19(11)13-3-2-12-7-18(23-9-14(12)6-13)24-20(26)15-8-16(15)21/h2-7,9,15-16,25H,8,10H2,1H3,(H,23,24,26)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[7-[2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 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-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71115016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).