(5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H21FN2O4 — CID 38997214

IUPAC(5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CC(c2cccc(F)c2)=NO1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H21FN2O4/c1-13(14-6-7-18-19(11-14)27-9-3-8-26-18)23-21(25)20-12-17(24-28-20)15-4-2-5-16(22)10-15/h2,4-7,10-11,13,20H,3,8-9,12H2,1H3,(H,23,25)/t13-,20-/m1/s1
InChIKeyRXRFGAQMULZYLT-ZUOKHONESA-N
MW384.41 g/mol
LogP3.36
Rot. Bonds4

About (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 38997214) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID38997214
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name(5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CC(c2cccc(F)c2)=NO1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H21FN2O4/c1-13(14-6-7-18-19(11-14)27-9-3-8-26-18)23-21(25)20-12-17(24-28-20)15-4-2-5-16(22)10-15/h2,4-7,10-11,13,20H,3,8-9,12H2,1H3,(H,23,25)/t13-,20-/m1/s1
InChIKeyRXRFGAQMULZYLT-ZUOKHONESA-N
XLogP3.36
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

(5R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 38997216
(5R)-N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94804498
1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 75405287
(5R)-3-(3-fluorophenyl)-N-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97003106
(5R)-3-(3-fluorophenyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97003107
N-cyclohexyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427951
3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427997
(5S)-3-(3-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51940815
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
3-(3-fluorophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55644565
(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 93128382

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 38997214) is (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is C[C@@H](NC(=O)[C@H]1CC(c2cccc(F)c2)=NO1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is RXRFGAQMULZYLT-ZUOKHONESA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-13(14-6-7-18-19(11-14)27-9-3-8-26-18)23-21(25)20-12-17(24-28-20)15-4-2-5-16(22)10-15/h2,4-7,10-11,13,20H,3,8-9,12H2,1H3,(H,23,25)/t13-,20-/m1/s1.
What are the key properties of (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 384.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 38997214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).