6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one

C25H28Cl2F2N2O2 — CID 90851226

IUPAC6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)CC1N2C(C(=O)OC2(C)C)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H28Cl2F2N2O2/c1-23(2,3)12-18-25(30,15-10-9-13(26)11-17(15)28)19(14-7-6-8-16(27)20(14)29)21-22(32)33-24(4,5)31(18)21/h6-11,18-19,21H,12,30H2,1-5H3
InChIKeyDQOYZJHEKLSEBW-UHFFFAOYSA-N
MW497.41 g/mol
LogP5.99
Rot. Bonds3

About 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one

6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 90851226) has the molecular formula C25H28Cl2F2N2O2 and a molecular weight of 497.41 g/mol. Its IUPAC name is 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID90851226
Molecular FormulaC25H28Cl2F2N2O2
Molecular Weight497.41 g/mol
Exact Mass496.15
IUPAC Name6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)CC1N2C(C(=O)OC2(C)C)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H28Cl2F2N2O2/c1-23(2,3)12-18-25(30,15-10-9-13(26)11-17(15)28)19(14-7-6-8-16(27)20(14)29)21-22(32)33-24(4,5)31(18)21/h6-11,18-19,21H,12,30H2,1-5H3
InChIKeyDQOYZJHEKLSEBW-UHFFFAOYSA-N
XLogP5.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one with MolForge

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Related Compounds

(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 129059308
(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-[4-(2-hydroxyethoxy)-2,2-dimethylbutyl]-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 70236714
6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-5-(cyclopentylmethyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 90715410
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid
CID 123563538
4-[(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1,3-dioxo-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzoic acid
CID 66807210
4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid
CID 66807318
(3R,3'S,4'R,6'R,8'R,8'aS)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 129392622
(3S,4'R,6'R,8'S,8'aR)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 118227571
tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 56966570
4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 123354913
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 123845157
6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-methyl-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 66632926

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one (CID 90851226) is 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)CC1N2C(C(=O)OC2(C)C)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F.
What is the InChIKey of 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is DQOYZJHEKLSEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2F2N2O2/c1-23(2,3)12-18-25(30,15-10-9-13(26)11-17(15)28)19(14-7-6-8-16(27)20(14)29)21-22(32)33-24(4,5)31(18)21/h6-11,18-19,21H,12,30H2,1-5H3.
What are the key properties of 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one?
6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 497.41 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 90851226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).