benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate

C30H23FN2O6 — CID 162398665

IUPACbenzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@@]1(c2ccc(F)cc2)C(=O)Oc2ccccc21)OCc1ccccc1
InChIInChI=1S/C30H23FN2O6/c31-24-17-15-23(16-18-24)30(25-13-7-8-14-26(25)39-27(30)34)33(29(36)38-20-22-11-5-2-6-12-22)32-28(35)37-19-21-9-3-1-4-10-21/h1-18H,19-20H2,(H,32,35)/t30-/m1/s1
InChIKeyQYCWTDGQDBICPH-SSEXGKCCSA-N
MW526.52 g/mol
LogP5.47
Rot. Bonds6

About benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 162398665) has the molecular formula C30H23FN2O6 and a molecular weight of 526.52 g/mol. Its IUPAC name is benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID162398665
Molecular FormulaC30H23FN2O6
Molecular Weight526.52 g/mol
Exact Mass526.15
IUPAC Namebenzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@@]1(c2ccc(F)cc2)C(=O)Oc2ccccc21)OCc1ccccc1
InChIInChI=1S/C30H23FN2O6/c31-24-17-15-23(16-18-24)30(25-13-7-8-14-26(25)39-27(30)34)33(29(36)38-20-22-11-5-2-6-12-22)32-28(35)37-19-21-9-3-1-4-10-21/h1-18H,19-20H2,(H,32,35)/t30-/m1/s1
InChIKeyQYCWTDGQDBICPH-SSEXGKCCSA-N
XLogP5.47
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 132566384
benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102513618
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 59226068
methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
CID 102406356
benzyl N-(N-phenylanilino)carbamate
CID 71360694
benzyl N-chlorocarbamate
CID 2755304
benzyl N-[[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 16920837
3-[2-hydroxyethyl(methyl)amino]-3-phenyl-1-benzofuran-2-one
CID 13001542
(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate
CID 159304182

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 162398665) is benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is O=C(NN(C(=O)OCc1ccccc1)[C@@]1(c2ccc(F)cc2)C(=O)Oc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is QYCWTDGQDBICPH-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H23FN2O6/c31-24-17-15-23(16-18-24)30(25-13-7-8-14-26(25)39-27(30)34)33(29(36)38-20-22-11-5-2-6-12-22)32-28(35)37-19-21-9-3-1-4-10-21/h1-18H,19-20H2,(H,32,35)/t30-/m1/s1.
What are the key properties of benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 526.52 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 162398665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).