5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide

C24H23FN2O2S — CID 142286455

IUPAC5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2ccc(F)cc2)cc1
InChIInChI=1S/C24H23FN2O2S/c1-30-21-10-3-17(4-11-21)16-26-24(28)18-5-12-22-23(15-18)29-14-2-13-27(22)20-8-6-19(25)7-9-20/h3-12,15H,2,13-14,16H2,1H3,(H,26,28)
InChIKeyDGLVIIGZUBAWAN-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.40
Rot. Bonds5

About 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide

5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide (PubChem CID 142286455) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
PubChem CID142286455
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC Name5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2ccc(F)cc2)cc1
InChIInChI=1S/C24H23FN2O2S/c1-30-21-10-3-17(4-11-21)16-26-24(28)18-5-12-22-23(15-18)29-14-2-13-27(22)20-8-6-19(25)7-9-20/h3-12,15H,2,13-14,16H2,1H3,(H,26,28)
InChIKeyDGLVIIGZUBAWAN-UHFFFAOYSA-N
XLogP5.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286542
N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286586
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
4-[3-(1-cyanocyclopropyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254112
4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472
N-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160691
4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009
N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 134254024
4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286323
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571590

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide (CID 142286455) is 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide is CSc1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The InChIKey is DGLVIIGZUBAWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O2S/c1-30-21-10-3-17(4-11-21)16-26-24(28)18-5-12-22-23(15-18)29-14-2-13-27(22)20-8-6-19(25)7-9-20/h3-12,15H,2,13-14,16H2,1H3,(H,26,28).
What are the key properties of 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide is sourced from PubChem (CID 142286455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).