N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C22H23FN2O5 — CID 142800203

IUPACN-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(c1)OC(O)CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C22H23FN2O5/c23-17-3-5-18(6-4-17)24-21(27)15-1-2-16-12-25(13-20(26)30-19(16)11-15)22(28)14-7-9-29-10-8-14/h1-6,11,14,20,26H,7-10,12-13H2,(H,24,27)
InChIKeyLCFRRSGSLURCEL-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.54
Rot. Bonds3

About N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 142800203) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID142800203
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC NameN-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(c1)OC(O)CN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C22H23FN2O5/c23-17-3-5-18(6-4-17)24-21(27)15-1-2-16-12-25(13-20(26)30-19(16)11-15)22(28)14-7-9-29-10-8-14/h1-6,11,14,20,26H,7-10,12-13H2,(H,24,27)
InChIKeyLCFRRSGSLURCEL-UHFFFAOYSA-N
XLogP2.54
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide with MolForge

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Related Compounds

8-N-hydroxy-2-N,2-N-dimethyl-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-2,8-dicarboxamide
CID 122440241
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
N-(4-fluorophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17495760
4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 142799610
4-fluoro-N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988761
N-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110764030
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]oxolane-3-carboxamide
CID 71918324
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
CID 99876618
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 142800203) is N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc2c(c1)OC(O)CN(C(=O)C1CCOCC1)C2.
What is the InChIKey of N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is LCFRRSGSLURCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c23-17-3-5-18(6-4-17)24-21(27)15-1-2-16-12-25(13-20(26)30-19(16)11-15)22(28)14-7-9-29-10-8-14/h1-6,11,14,20,26H,7-10,12-13H2,(H,24,27).
What are the key properties of N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-hydroxy-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 142800203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).