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

C26H27FN4O3 — CID 90468798

IUPAC6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC2NC(=O)COC2(C)C1
InChIInChI=1S/C26H27FN4O3/c1-17(20-5-3-4-6-21(20)18-7-9-19(27)10-8-18)31-16-28-13-22(31)25(33)30-12-11-23-26(2,15-30)34-14-24(32)29-23/h3-10,13,16-17,23H,11-12,14-15H2,1-2H3,(H,29,32)/t17-,23?,26?/m0/s1
InChIKeyBMGCNIQKFINQMW-LCMVAZINSA-N
MW462.53 g/mol
LogP3.42
Rot. Bonds4

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

6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one (PubChem CID 90468798) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one
PubChem CID90468798
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC2NC(=O)COC2(C)C1
InChIInChI=1S/C26H27FN4O3/c1-17(20-5-3-4-6-21(20)18-7-9-19(27)10-8-18)31-16-28-13-22(31)25(33)30-12-11-23-26(2,15-30)34-14-24(32)29-23/h3-10,13,16-17,23H,11-12,14-15H2,1-2H3,(H,29,32)/t17-,23?,26?/m0/s1
InChIKeyBMGCNIQKFINQMW-LCMVAZINSA-N
XLogP3.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one?
The IUPAC name of 6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one (CID 90468798) is 6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one.
What is the SMILES notation for 6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one?
The canonical SMILES for 6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one is C[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC2NC(=O)COC2(C)C1.
What is the InChIKey of 6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one?
The InChIKey is BMGCNIQKFINQMW-LCMVAZINSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-17(20-5-3-4-6-21(20)18-7-9-19(27)10-8-18)31-16-28-13-22(31)25(33)30-12-11-23-26(2,15-30)34-14-24(32)29-23/h3-10,13,16-17,23H,11-12,14-15H2,1-2H3,(H,29,32)/t17-,23?,26?/m0/s1.
What are the key properties of 6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one?
6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one has a molecular weight of 462.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-4a-methyl-5,7,8,8a-tetrahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one is sourced from PubChem (CID 90468798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).