3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide

C25H22F3N3O2 — CID 130362836

IUPAC3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC(F)(F)CC4)C1
InChIInChI=1S/C25H22F3N3O2/c1-2-20(32)31-9-7-14-13(12-31)4-3-5-15(14)21-18(26)10-16(24(29)33)23-22(21)17-11-25(27,28)8-6-19(17)30-23/h2-5,10,30H,1,6-9,11-12H2,(H2,29,33)
InChIKeyNOGNRPZAKMMEOO-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.27
Rot. Bonds3

About 3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide

3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide (PubChem CID 130362836) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide.

Molecular Properties

Compound Name3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide
PubChem CID130362836
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC(F)(F)CC4)C1
InChIInChI=1S/C25H22F3N3O2/c1-2-20(32)31-9-7-14-13(12-31)4-3-5-15(14)21-18(26)10-16(24(29)33)23-22(21)17-11-25(27,28)8-6-19(17)30-23/h2-5,10,30H,1,6-9,11-12H2,(H2,29,33)
InChIKeyNOGNRPZAKMMEOO-UHFFFAOYSA-N
XLogP4.27
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide?
The IUPAC name of 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) is 3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide.
What is the SMILES notation for 3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide?
The canonical SMILES for 3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide is C=CC(=O)N1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC(F)(F)CC4)C1.
What is the InChIKey of 3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide?
The InChIKey is NOGNRPZAKMMEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-2-20(32)31-9-7-14-13(12-31)4-3-5-15(14)21-18(26)10-16(24(29)33)23-22(21)17-11-25(27,28)8-6-19(17)30-23/h2-5,10,30H,1,6-9,11-12H2,(H2,29,33).
What are the key properties of 3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide?
3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide is sourced from PubChem (CID 130362836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).