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

C26H29Cl2FN2O2 — CID 90715410

IUPAC6-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
SMILESCC1(C)OC(=O)C2C(c3cccc(Cl)c3F)C(N)(c3ccc(Cl)cc3)C(CC3CCCC3)N21
InChIInChI=1S/C26H29Cl2FN2O2/c1-25(2)31-20(14-15-6-3-4-7-15)26(30,16-10-12-17(27)13-11-16)21(23(31)24(32)33-25)18-8-5-9-19(28)22(18)29/h5,8-13,15,20-21,23H,3-4,6-7,14,30H2,1-2H3
InChIKeyZFYHIHZNAOORMB-UHFFFAOYSA-N
MW491.43 g/mol
LogP6.00
Rot. Bonds4

About 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

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 (PubChem CID 90715410) has the molecular formula C26H29Cl2FN2O2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID90715410
Molecular FormulaC26H29Cl2FN2O2
Molecular Weight491.43 g/mol
Exact Mass490.16
IUPAC Name6-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
SMILESCC1(C)OC(=O)C2C(c3cccc(Cl)c3F)C(N)(c3ccc(Cl)cc3)C(CC3CCCC3)N21
InChIInChI=1S/C26H29Cl2FN2O2/c1-25(2)31-20(14-15-6-3-4-7-15)26(30,16-10-12-17(27)13-11-16)21(23(31)24(32)33-25)18-8-5-9-19(28)22(18)29/h5,8-13,15,20-21,23H,3-4,6-7,14,30H2,1-2H3
InChIKeyZFYHIHZNAOORMB-UHFFFAOYSA-N
XLogP6.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid
CID 59249480
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid
CID 67367508
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(cyclopentylmethyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254372
(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide
CID 163711759
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
2-(3-chloro-2-fluorophenyl)-1-(2-methoxyethyl)azepan-3-amine
CID 114488972
(4S)-4-(3-chloro-2-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188426
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopentylmethyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 53476988
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 67296924

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC(=O)C2C(c3cccc(Cl)c3F)C(N)(c3ccc(Cl)cc3)C(CC3CCCC3)N21.
What is the InChIKey of 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?
The InChIKey is ZFYHIHZNAOORMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN2O2/c1-25(2)31-20(14-15-6-3-4-7-15)26(30,16-10-12-17(27)13-11-16)21(23(31)24(32)33-25)18-8-5-9-19(28)22(18)29/h5,8-13,15,20-21,23H,3-4,6-7,14,30H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 491.43 g/mol, XLogP of 6.00, 4 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-chlorophenyl)-5-(cyclopentylmethyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 90715410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).