[3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate

C23H23FN4O5 — CID 175138763

IUPAC[3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate
SMILESNC(=O)OCC(=CF)COc1ccc2nc(NCc3ccc(N4CCCC4=O)cc3)oc2c1
InChIInChI=1S/C23H23FN4O5/c24-11-16(14-32-22(25)30)13-31-18-7-8-19-20(10-18)33-23(27-19)26-12-15-3-5-17(6-4-15)28-9-1-2-21(28)29/h3-8,10-11H,1-2,9,12-14H2,(H2,25,30)(H,26,27)
InChIKeyCIKMNLZRWQEQKB-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.89
Rot. Bonds9

About [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate

[3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate (PubChem CID 175138763) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate.

Molecular Properties

Compound Name[3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate
PubChem CID175138763
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name[3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate
SMILESNC(=O)OCC(=CF)COc1ccc2nc(NCc3ccc(N4CCCC4=O)cc3)oc2c1
InChIInChI=1S/C23H23FN4O5/c24-11-16(14-32-22(25)30)13-31-18-7-8-19-20(10-18)33-23(27-19)26-12-15-3-5-17(6-4-15)28-9-1-2-21(28)29/h3-8,10-11H,1-2,9,12-14H2,(H2,25,30)(H,26,27)
InChIKeyCIKMNLZRWQEQKB-UHFFFAOYSA-N
XLogP3.89
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid
CID 146453995
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
CID 146454125
5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one
CID 170909441
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
CID 175141774
tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 156778613
N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine
CID 162496703
tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 175141804
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 146453911
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
CID 146454076
6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
CID 163444150
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 55620329
2-[3-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111769150

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate?
The IUPAC name of [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate (CID 175138763) is [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate.
What is the SMILES notation for [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate?
The canonical SMILES for [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate is NC(=O)OCC(=CF)COc1ccc2nc(NCc3ccc(N4CCCC4=O)cc3)oc2c1.
What is the InChIKey of [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate?
The InChIKey is CIKMNLZRWQEQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c24-11-16(14-32-22(25)30)13-31-18-7-8-19-20(10-18)33-23(27-19)26-12-15-3-5-17(6-4-15)28-9-1-2-21(28)29/h3-8,10-11H,1-2,9,12-14H2,(H2,25,30)(H,26,27).
What are the key properties of [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate?
[3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate has a molecular weight of 454.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[[2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] carbamate is sourced from PubChem (CID 175138763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).