cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C21H21FN4O2 — CID 135343508

IUPACcis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCc1cc(CO)ncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C21H21FN4O2/c1-2-11-4-14(10-27)24-8-16(11)12-3-13-6-20(25-9-17(13)19(23)5-12)26-21(28)15-7-18(15)22/h3-6,8-9,15,18,27H,2,7,10,23H2,1H3,(H,25,26,28)/t15-,18+/m1/s1
InChIKeyZHBRMKUIKZJBHZ-QAPCUYQASA-N
MW380.42 g/mol
LogP3.23
Rot. Bonds5

About cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 135343508) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID135343508
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Namecis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCc1cc(CO)ncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C21H21FN4O2/c1-2-11-4-14(10-27)24-8-16(11)12-3-13-6-20(25-9-17(13)19(23)5-12)26-21(28)15-7-18(15)22/h3-6,8-9,15,18,27H,2,7,10,23H2,1H3,(H,25,26,28)/t15-,18+/m1/s1
InChIKeyZHBRMKUIKZJBHZ-QAPCUYQASA-N
XLogP3.23
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 135343508) is cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is CCc1cc(CO)ncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is ZHBRMKUIKZJBHZ-QAPCUYQASA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-2-11-4-14(10-27)24-8-16(11)12-3-13-6-20(25-9-17(13)19(23)5-12)26-21(28)15-7-18(15)22/h3-6,8-9,15,18,27H,2,7,10,23H2,1H3,(H,25,26,28)/t15-,18+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 135343508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).