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

C28H30FN3O3 — CID 123296745

IUPAC6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
SMILESCC(c1ccccc1-c1ccc(F)cc1)N1C=CCCC=C1C(=O)N1CCC2NC(=O)COC2C1
InChIInChI=1S/C28H30FN3O3/c1-19(22-7-4-5-8-23(22)20-10-12-21(29)13-11-20)32-15-6-2-3-9-25(32)28(34)31-16-14-24-26(17-31)35-18-27(33)30-24/h4-13,15,19,24,26H,2-3,14,16-18H2,1H3,(H,30,33)
InChIKeyMFMOFZAFGPCUHV-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.16
Rot. Bonds4

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

6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one (PubChem CID 123296745) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
PubChem CID123296745
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
SMILESCC(c1ccccc1-c1ccc(F)cc1)N1C=CCCC=C1C(=O)N1CCC2NC(=O)COC2C1
InChIInChI=1S/C28H30FN3O3/c1-19(22-7-4-5-8-23(22)20-10-12-21(29)13-11-20)32-15-6-2-3-9-25(32)28(34)31-16-14-24-26(17-31)35-18-27(33)30-24/h4-13,15,19,24,26H,2-3,14,16-18H2,1H3,(H,30,33)
InChIKeyMFMOFZAFGPCUHV-UHFFFAOYSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[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

Related Compounds

tert-butyl 6-[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123403365
[4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
CID 86343757
tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 58745484
[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone
CID 123617844
(4aR)-6-[3-[4-(2-chlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517966
(4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
CID 121290200
(4aS,8aS)-6-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147246
(4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139941
[1-[[2-(4-fluorophenyl)phenyl]methyl]-5,6-dihydro-4H-azocin-2-yl]-[4-(1-methylpiperidin-1-ium-1-yl)piperidin-1-yl]methanone
CID 123390680
(4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 163308036
(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 122131044
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251

Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
The IUPAC name of 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one (CID 123296745) is 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one.
What is the SMILES notation for 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
The canonical SMILES for 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one is CC(c1ccccc1-c1ccc(F)cc1)N1C=CCCC=C1C(=O)N1CCC2NC(=O)COC2C1.
What is the InChIKey of 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
The InChIKey is MFMOFZAFGPCUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-19(22-7-4-5-8-23(22)20-10-12-21(29)13-11-20)32-15-6-2-3-9-25(32)28(34)31-16-14-24-26(17-31)35-18-27(33)30-24/h4-13,15,19,24,26H,2-3,14,16-18H2,1H3,(H,30,33).
What are the key properties of 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one?
6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one has a molecular weight of 475.56 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one is sourced from PubChem (CID 123296745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).