4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide

C25H21FN4O2 — CID 130362776

IUPAC4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide
SMILESN#CN1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c4cc(CCO)ccc4c23)C1
InChIInChI=1S/C25H21FN4O2/c26-20-11-19(25(28)32)24-23(18-5-4-14(7-9-31)10-21(18)29-24)22(20)17-3-1-2-15-12-30(13-27)8-6-16(15)17/h1-5,10-11,29,31H,6-9,12H2,(H2,28,32)
InChIKeyNOTIICHTQDOPAA-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.60
Rot. Bonds4

About 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide

4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide (PubChem CID 130362776) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide
PubChem CID130362776
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide
SMILESN#CN1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c4cc(CCO)ccc4c23)C1
InChIInChI=1S/C25H21FN4O2/c26-20-11-19(25(28)32)24-23(18-5-4-14(7-9-31)10-21(18)29-24)22(20)17-3-1-2-15-12-30(13-27)8-6-16(15)17/h1-5,10-11,29,31H,6-9,12H2,(H2,28,32)
InChIKeyNOTIICHTQDOPAA-UHFFFAOYSA-N
XLogP3.60
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide
CID 153324832
4-(2,3-dihydro-1H-indol-4-yl)-3-fluoro-9H-carbazole-1-carboxamide
CID 130362497
3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide
CID 130362836
4-(2-fluorophenyl)-7-(hydroxymethyl)-9H-carbazole-1-carboxamide
CID 59375101
5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide
CID 121294159
4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide
CID 130362471
4-amino-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 145069415
8-carbamoyl-5-(2-fluorophenyl)-9H-carbazole-2-carboxylic acid
CID 59375023
3-fluoro-4-(1,2,3,4-tetrahydropyridin-5-yl)-9H-carbazole-1-carboxamide
CID 130362309
4-(2-fluoro-6-methoxyphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 174635626
5-cyano-2-(2,6-dicyano-1,3-dihydroisoindol-4-yl)-3-fluorobenzamide
CID 130430428
N-[4-fluoro-7-(2-hydroxyethyl)-9H-carbazol-1-yl]formamide
CID 175312802

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide (CID 130362776) is 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide is N#CN1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c4cc(CCO)ccc4c23)C1.
What is the InChIKey of 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide?
The InChIKey is NOTIICHTQDOPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c26-20-11-19(25(28)32)24-23(18-5-4-14(7-9-31)10-21(18)29-24)22(20)17-3-1-2-15-12-30(13-27)8-6-16(15)17/h1-5,10-11,29,31H,6-9,12H2,(H2,28,32).
What are the key properties of 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide?
4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-3,4-dihydro-1H-isoquinolin-5-yl)-3-fluoro-7-(2-hydroxyethyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).