(11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide

C31H26FNOS — CID 143817654

IUPAC(11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(c1)CC/C=C(\c1ccccc1F)c1ccccc1S2
InChIInChI=1S/C31H26FNOS/c1-33(21-22-10-3-2-4-11-22)31(34)24-18-19-29-23(20-24)12-9-15-25(26-13-5-7-16-28(26)32)27-14-6-8-17-30(27)35-29/h2-8,10-11,13-20H,9,12,21H2,1H3/b25-15+
InChIKeyXSFINWLDHQKWPI-MFKUBSTISA-N
MW479.62 g/mol
LogP7.63
Rot. Bonds4

About (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide

(11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide (PubChem CID 143817654) has the molecular formula C31H26FNOS and a molecular weight of 479.62 g/mol. Its IUPAC name is (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide.

Molecular Properties

Compound Name(11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide
PubChem CID143817654
Molecular FormulaC31H26FNOS
Molecular Weight479.62 g/mol
Exact Mass479.17
IUPAC Name(11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(c1)CC/C=C(\c1ccccc1F)c1ccccc1S2
InChIInChI=1S/C31H26FNOS/c1-33(21-22-10-3-2-4-11-22)31(34)24-18-19-29-23(20-24)12-9-15-25(26-13-5-7-16-28(26)32)27-14-6-8-17-30(27)35-29/h2-8,10-11,13-20H,9,12,21H2,1H3/b25-15+
InChIKeyXSFINWLDHQKWPI-MFKUBSTISA-N
XLogP7.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide with MolForge

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Related Compounds

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CID 669229
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CID 109054514
(10Z)-N-methyl-N-(3-methylhexyl)-10-(4-methylphenyl)-12H-benzo[b][1]benzothiocine-2-carboxamide
CID 143817683
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CID 25341525
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
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3-N-benzyl-1-N-[(2-fluorophenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109054502
N-benzyl-N-methyl-4-methylsulfanylbenzamide
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N-benzyl-4-chloro-2-fluoro-N-methylbenzamide
CID 94370486

Frequently Asked Questions

What is the IUPAC name of (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide?
The IUPAC name of (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide (CID 143817654) is (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide.
What is the SMILES notation for (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide?
The canonical SMILES for (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc2c(c1)CC/C=C(\c1ccccc1F)c1ccccc1S2.
What is the InChIKey of (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide?
The InChIKey is XSFINWLDHQKWPI-MFKUBSTISA-N. The full InChI is InChI=1S/C31H26FNOS/c1-33(21-22-10-3-2-4-11-22)31(34)24-18-19-29-23(20-24)12-9-15-25(26-13-5-7-16-28(26)32)27-14-6-8-17-30(27)35-29/h2-8,10-11,13-20H,9,12,21H2,1H3/b25-15+.
What are the key properties of (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide?
(11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-N-benzyl-12-(2-fluorophenyl)-N-methyl-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide is sourced from PubChem (CID 143817654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).