(5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile

C27H29Cl2FN2O3 — CID 129059656

IUPAC(5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile
SMILESCOc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N2[C@H](C(=O)OC2(C)C)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H29Cl2FN2O3/c1-25(2,3)13-20-27(14-31,17-11-10-15(28)12-19(17)34-6)21(16-8-7-9-18(29)22(16)30)23-24(33)35-26(4,5)32(20)23/h7-12,20-21,23H,13H2,1-6H3/t20-,21-,23-,27-/m0/s1
InChIKeyJNWMMFQGKJGYHW-VSJOZVSVSA-N
MW519.44 g/mol
LogP6.47
Rot. Bonds4

About (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile

(5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile (PubChem CID 129059656) has the molecular formula C27H29Cl2FN2O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile.

Molecular Properties

Compound Name(5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile
PubChem CID129059656
Molecular FormulaC27H29Cl2FN2O3
Molecular Weight519.44 g/mol
Exact Mass518.15
IUPAC Name(5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile
SMILESCOc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N2[C@H](C(=O)OC2(C)C)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C27H29Cl2FN2O3/c1-25(2,3)13-20-27(14-31,17-11-10-15(28)12-19(17)34-6)21(16-8-7-9-18(29)22(16)30)23-24(33)35-26(4,5)32(20)23/h7-12,20-21,23H,13H2,1-6H3/t20-,21-,23-,27-/m0/s1
InChIKeyJNWMMFQGKJGYHW-VSJOZVSVSA-N
XLogP6.47
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile?
The IUPAC name of (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile (CID 129059656) is (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile.
What is the SMILES notation for (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile?
The canonical SMILES for (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile is COc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N2[C@H](C(=O)OC2(C)C)[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile?
The InChIKey is JNWMMFQGKJGYHW-VSJOZVSVSA-N. The full InChI is InChI=1S/C27H29Cl2FN2O3/c1-25(2,3)13-20-27(14-31,17-11-10-15(28)12-19(17)34-6)21(16-8-7-9-18(29)22(16)30)23-24(33)35-26(4,5)32(20)23/h7-12,20-21,23H,13H2,1-6H3/t20-,21-,23-,27-/m0/s1.
What are the key properties of (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile?
(5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile has a molecular weight of 519.44 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S,7aS)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-1-oxo-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazole-6-carbonitrile is sourced from PubChem (CID 129059656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).