4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

C26H27FN2O3 — CID 91913445

IUPAC4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCCOc1ccc(CN2CCOc3ccc(C(=O)NCc4ccccc4F)cc3C2)cc1
InChIInChI=1S/C26H27FN2O3/c1-2-31-23-10-7-19(8-11-23)17-29-13-14-32-25-12-9-20(15-22(25)18-29)26(30)28-16-21-5-3-4-6-24(21)27/h3-12,15H,2,13-14,16-18H2,1H3,(H,28,30)
InChIKeyVNQLXARRWBFAQU-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.55
Rot. Bonds7

About 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 91913445) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID91913445
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCCOc1ccc(CN2CCOc3ccc(C(=O)NCc4ccccc4F)cc3C2)cc1
InChIInChI=1S/C26H27FN2O3/c1-2-31-23-10-7-19(8-11-23)17-29-13-14-32-25-12-9-20(15-22(25)18-29)26(30)28-16-21-5-3-4-6-24(21)27/h3-12,15H,2,13-14,16-18H2,1H3,(H,28,30)
InChIKeyVNQLXARRWBFAQU-UHFFFAOYSA-N
XLogP4.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
N-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843118
2-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]acetamide
CID 17068473
4-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843271
4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843142
N-[(2-fluorophenyl)methyl]-4-[(2-methylmorpholin-4-yl)methyl]benzamide
CID 47027052
N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072462
4-ethoxy-N-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 27756575
4-[[(4-ethoxyphenyl)methyl-methylcarbamoyl]amino]-N-[(2-fluorophenyl)methyl]benzamide
CID 55819022
3-ethoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 55882954
2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(4-ethoxyphenyl)methyl]acetamide
CID 110067693
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 9127510

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 91913445) is 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is CCOc1ccc(CN2CCOc3ccc(C(=O)NCc4ccccc4F)cc3C2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is VNQLXARRWBFAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-2-31-23-10-7-19(8-11-23)17-29-13-14-32-25-12-9-20(15-22(25)18-29)26(30)28-16-21-5-3-4-6-24(21)27/h3-12,15H,2,13-14,16-18H2,1H3,(H,28,30).
What are the key properties of 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 91913445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).