8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide

C24H19FN4O2 — CID 130362924

IUPAC8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c4ccncc4c23)C1
InChIInChI=1S/C24H19FN4O2/c1-2-20(30)29-9-7-14-13(12-29)4-3-5-15(14)21-18(25)10-16(24(26)31)23-22(21)17-11-27-8-6-19(17)28-23/h2-6,8,10-11,28H,1,7,9,12H2,(H2,26,31)
InChIKeyYVNOLRLSCNMLIY-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.69
Rot. Bonds3

About 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide

8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide (PubChem CID 130362924) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide.

Molecular Properties

Compound Name8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide
PubChem CID130362924
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c4ccncc4c23)C1
InChIInChI=1S/C24H19FN4O2/c1-2-20(30)29-9-7-14-13(12-29)4-3-5-15(14)21-18(25)10-16(24(26)31)23-22(21)17-11-27-8-6-19(17)28-23/h2-6,8,10-11,28H,1,7,9,12H2,(H2,26,31)
InChIKeyYVNOLRLSCNMLIY-UHFFFAOYSA-N
XLogP3.69
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide?
The IUPAC name of 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide (CID 130362924) is 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide.
What is the SMILES notation for 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide?
The canonical SMILES for 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide is C=CC(=O)N1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c4ccncc4c23)C1.
What is the InChIKey of 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide?
The InChIKey is YVNOLRLSCNMLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-2-20(30)29-9-7-14-13(12-29)4-3-5-15(14)21-18(25)10-16(24(26)31)23-22(21)17-11-27-8-6-19(17)28-23/h2-6,8,10-11,28H,1,7,9,12H2,(H2,26,31).
What are the key properties of 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide?
8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-9-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5H-pyrido[4,3-b]indole-6-carboxamide is sourced from PubChem (CID 130362924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).