(2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C27H26F5N3O3 — CID 59150264

About (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

(2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 59150264) has the molecular formula C27H26F5N3O3 and a molecular weight of 535.51 g/mol. Its IUPAC name is (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 59150264
• Molecular Formula: C27H26F5N3O3
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.19
• IUPAC Name: (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)C(N1CCC(F)(F)CC1)C2
• InChI: InChI=1S/C27H26F5N3O3/c28-26(29)7-9-35(10-8-26)22-12-17-3-5-19(15-21(17)34-25(22)37)33-24(36)13-16-2-1-11-38-23-14-18(27(30,31)32)4-6-20(16)23/h3-6,13-15,22H,1-2,7-12H2,(H,33,36)(H,34,37)/b16-13+
• InChIKey: IIBYZJWJUBJCNV-DTQAZKPQSA-N
• XLogP: 5.49
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The IUPAC name of (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150264) is (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

What is the SMILES notation for (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The canonical SMILES for (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)C(N1CCC(F)(F)CC1)C2.

What is the InChIKey of (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The InChIKey is IIBYZJWJUBJCNV-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H26F5N3O3/c28-26(29)7-9-35(10-8-26)22-12-17-3-5-19(15-21(17)34-25(22)37)33-24(36)13-16-2-1-11-38-23-14-18(27(30,31)32)4-6-20(16)23/h3-6,13-15,22H,1-2,7-12H2,(H,33,36)(H,34,37)/b16-13+.

What are the key properties of (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

(2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 535.51 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[3-(4,4-difluoropiperidin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 59150264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).