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

C27H29F3N4O3 — CID 59150298

IUPAC(2E)-N-[3-(4-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCN1CCN(C2Cc3ccc(NC(=O)/C=C4\CCCOc5cc(C(F)(F)F)ccc54)cc3NC2=O)CC1
InChIInChI=1S/C27H29F3N4O3/c1-33-8-10-34(11-9-33)23-13-18-4-6-20(16-22(18)32-26(23)36)31-25(35)14-17-3-2-12-37-24-15-19(27(28,29)30)5-7-21(17)24/h4-7,14-16,23H,2-3,8-13H2,1H3,(H,31,35)(H,32,36)/b17-14+
InChIKeyNWJAGDCXHOGJOT-SAPNQHFASA-N
MW514.55 g/mol
LogP4.01
Rot. Bonds3

About (2E)-N-[3-(4-methylpiperazin-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-methylpiperazin-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 59150298) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is (2E)-N-[3-(4-methylpiperazin-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-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID59150298
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name(2E)-N-[3-(4-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCN1CCN(C2Cc3ccc(NC(=O)/C=C4\CCCOc5cc(C(F)(F)F)ccc54)cc3NC2=O)CC1
InChIInChI=1S/C27H29F3N4O3/c1-33-8-10-34(11-9-33)23-13-18-4-6-20(16-22(18)32-26(23)36)31-25(35)14-17-3-2-12-37-24-15-19(27(28,29)30)5-7-21(17)24/h4-7,14-16,23H,2-3,8-13H2,1H3,(H,31,35)(H,32,36)/b17-14+
InChIKeyNWJAGDCXHOGJOT-SAPNQHFASA-N
XLogP4.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(4-methylpiperazin-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-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150298) is (2E)-N-[3-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CN1CCN(C2Cc3ccc(NC(=O)/C=C4\CCCOc5cc(C(F)(F)F)ccc54)cc3NC2=O)CC1.
What is the InChIKey of (2E)-N-[3-(4-methylpiperazin-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 NWJAGDCXHOGJOT-SAPNQHFASA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-33-8-10-34(11-9-33)23-13-18-4-6-20(16-22(18)32-26(23)36)31-25(35)14-17-3-2-12-37-24-15-19(27(28,29)30)5-7-21(17)24/h4-7,14-16,23H,2-3,8-13H2,1H3,(H,31,35)(H,32,36)/b17-14+.
What are the key properties of (2E)-N-[3-(4-methylpiperazin-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-methylpiperazin-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 514.55 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-(4-methylpiperazin-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 59150298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).