7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C27H28FN3O3 — CID 46390202

IUPAC7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(=O)N(Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C)c(F)c1)CCO2)c1ccc(C)cc1
InChIInChI=1S/C27H28FN3O3/c1-18-4-9-24(10-5-18)31(20(3)32)16-21-7-11-26-22(14-21)17-30(12-13-34-26)27(33)29-23-8-6-19(2)25(28)15-23/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,29,33)
InChIKeyVNVASQASJILCPW-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.42
Rot. Bonds4

About 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 46390202) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID46390202
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(=O)N(Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C)c(F)c1)CCO2)c1ccc(C)cc1
InChIInChI=1S/C27H28FN3O3/c1-18-4-9-24(10-5-18)31(20(3)32)16-21-7-11-26-22(14-21)17-30(12-13-34-26)27(33)29-23-8-6-19(2)25(28)15-23/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,29,33)
InChIKeyVNVASQASJILCPW-UHFFFAOYSA-N
XLogP5.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 46390202) is 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CC(=O)N(Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C)c(F)c1)CCO2)c1ccc(C)cc1.
What is the InChIKey of 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is VNVASQASJILCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-18-4-9-24(10-5-18)31(20(3)32)16-21-7-11-26-22(14-21)17-30(12-13-34-26)27(33)29-23-8-6-19(2)25(28)15-23/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,29,33).
What are the key properties of 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-acetyl-4-methylanilino)methyl]-N-(3-fluoro-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 46390202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).