(4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate

C21H23FN2O5 — CID 58933863

IUPAC(4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESO=C(NC[C@H]1CCN(C(=O)OCc2ccc(F)cc2)CCO1)c1ccc(O)cc1
InChIInChI=1S/C21H23FN2O5/c22-17-5-1-15(2-6-17)14-29-21(27)24-10-9-19(28-12-11-24)13-23-20(26)16-3-7-18(25)8-4-16/h1-8,19,25H,9-14H2,(H,23,26)/t19-/m1/s1
InChIKeyQFUDGRGJFBBSHL-LJQANCHMSA-N
MW402.42 g/mol
LogP2.69
Rot. Bonds5

About (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate

(4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 58933863) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID58933863
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESO=C(NC[C@H]1CCN(C(=O)OCc2ccc(F)cc2)CCO1)c1ccc(O)cc1
InChIInChI=1S/C21H23FN2O5/c22-17-5-1-15(2-6-17)14-29-21(27)24-10-9-19(28-12-11-24)13-23-20(26)16-3-7-18(25)8-4-16/h1-8,19,25H,9-14H2,(H,23,26)/t19-/m1/s1
InChIKeyQFUDGRGJFBBSHL-LJQANCHMSA-N
XLogP2.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)methyl 2-[[(4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 58933722
benzyl 7-[(1H-pyrrole-3-carbonylamino)methyl]-1,4-oxazepane-4-carboxylate
CID 69417302
(4-phenylphenyl)methyl (2R)-2-[[(4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 58933856
(4-fluorophenyl)methyl 2-[[(2-chloro-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 69418707
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
(4-methylphenyl)methyl (2R)-2-[[(3-bromo-4-hydroxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 142177000
(4-methylphenyl)methyl 4-[[(4-acetylbenzoyl)amino]methyl]piperidine-1-carboxylate
CID 58933564
pyridin-4-ylmethyl 2-[2-[[(4-hydroxybenzoyl)amino]methyl]morpholin-4-yl]acetate
CID 142176899
(4-fluorophenyl)methyl 4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10270687
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
(4-methylphenyl)methyl 4-[[[4-(2-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58933569
4-(aminomethyl)-N-(oxan-2-ylmethyl)benzamide;hydrochloride
CID 119300314

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate (CID 58933863) is (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate is O=C(NC[C@H]1CCN(C(=O)OCc2ccc(F)cc2)CCO1)c1ccc(O)cc1.
What is the InChIKey of (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is QFUDGRGJFBBSHL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23FN2O5/c22-17-5-1-15(2-6-17)14-29-21(27)24-10-9-19(28-12-11-24)13-23-20(26)16-3-7-18(25)8-4-16/h1-8,19,25H,9-14H2,(H,23,26)/t19-/m1/s1.
What are the key properties of (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
(4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 402.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (7R)-7-[[(4-hydroxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 58933863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).