(4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one

C25H25FN4O3 — CID 90468797

IUPAC(4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CC[C@@H]2NC(=O)CO[C@H]2C1
InChIInChI=1S/C25H25FN4O3/c1-16(19-4-2-3-5-20(19)17-6-8-18(26)9-7-17)30-15-27-12-22(30)25(32)29-11-10-21-23(13-29)33-14-24(31)28-21/h2-9,12,15-16,21,23H,10-11,13-14H2,1H3,(H,28,31)/t16-,21-,23-/m0/s1
InChIKeySYZGVQSIDLXWIP-YROCYRMSSA-N
MW448.50 g/mol
LogP3.03
Rot. Bonds4

About (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one

(4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one (PubChem CID 90468797) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
PubChem CID90468797
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name(4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CC[C@@H]2NC(=O)CO[C@H]2C1
InChIInChI=1S/C25H25FN4O3/c1-16(19-4-2-3-5-20(19)17-6-8-18(26)9-7-17)30-15-27-12-22(30)25(32)29-11-10-21-23(13-29)33-14-24(31)28-21/h2-9,12,15-16,21,23H,10-11,13-14H2,1H3,(H,28,31)/t16-,21-,23-/m0/s1
InChIKeySYZGVQSIDLXWIP-YROCYRMSSA-N
XLogP3.03
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
The IUPAC name of (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one (CID 90468797) is (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one.
What is the SMILES notation for (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
The canonical SMILES for (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one is C[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CC[C@@H]2NC(=O)CO[C@H]2C1.
What is the InChIKey of (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
The InChIKey is SYZGVQSIDLXWIP-YROCYRMSSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-16(19-4-2-3-5-20(19)17-6-8-18(26)9-7-17)30-15-27-12-22(30)25(32)29-11-10-21-23(13-29)33-14-24(31)28-21/h2-9,12,15-16,21,23H,10-11,13-14H2,1H3,(H,28,31)/t16-,21-,23-/m0/s1.
What are the key properties of (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
(4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one has a molecular weight of 448.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one is sourced from PubChem (CID 90468797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).