3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide

C26H19F4N3O3 — CID 130362816

IUPAC3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1CCCOc2c(-c3c(F)cc(C(N)=O)c4[nH]c5cc(C(F)(F)F)ccc5c34)cccc21
InChIInChI=1S/C26H19F4N3O3/c1-2-20(34)33-9-4-10-36-24-15(5-3-6-19(24)33)21-17(27)12-16(25(31)35)23-22(21)14-8-7-13(26(28,29)30)11-18(14)32-23/h2-3,5-8,11-12,32H,1,4,9-10H2,(H2,31,35)
InChIKeyBTFCQXVLYOYMKZ-UHFFFAOYSA-N
MW497.45 g/mol
LogP5.55
Rot. Bonds3

About 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide

3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide (PubChem CID 130362816) has the molecular formula C26H19F4N3O3 and a molecular weight of 497.45 g/mol. Its IUPAC name is 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
PubChem CID130362816
Molecular FormulaC26H19F4N3O3
Molecular Weight497.45 g/mol
Exact Mass497.14
IUPAC Name3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1CCCOc2c(-c3c(F)cc(C(N)=O)c4[nH]c5cc(C(F)(F)F)ccc5c34)cccc21
InChIInChI=1S/C26H19F4N3O3/c1-2-20(34)33-9-4-10-36-24-15(5-3-6-19(24)33)21-17(27)12-16(25(31)35)23-22(21)14-8-7-13(26(28,29)30)11-18(14)32-23/h2-3,5-8,11-12,32H,1,4,9-10H2,(H2,31,35)
InChIKeyBTFCQXVLYOYMKZ-UHFFFAOYSA-N
XLogP5.55
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 55.55
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 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide (CID 130362816) is 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide is C=CC(=O)N1CCCOc2c(-c3c(F)cc(C(N)=O)c4[nH]c5cc(C(F)(F)F)ccc5c34)cccc21.
What is the InChIKey of 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The InChIKey is BTFCQXVLYOYMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O3/c1-2-20(34)33-9-4-10-36-24-15(5-3-6-19(24)33)21-17(27)12-16(25(31)35)23-22(21)14-8-7-13(26(28,29)30)11-18(14)32-23/h2-3,5-8,11-12,32H,1,4,9-10H2,(H2,31,35).
What are the key properties of 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide has a molecular weight of 497.45 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-prop-2-enoyl-3,4-dihydro-2H-1,5-benzoxazepin-9-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).