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

C30H35FN4O4 — CID 123403365

IUPACtert-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
SMILESCC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN4O4/c1-20(23-7-5-6-8-24(23)21-9-11-22(31)12-10-21)35-19-32-17-26(35)28(36)33-14-13-25-27(18-33)38-16-15-34(25)29(37)39-30(2,3)4/h5-12,17,19-20,25,27H,13-16,18H2,1-4H3
InChIKeyFOMVYFVZNKOUIV-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.15
Rot. Bonds4

About 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

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 (PubChem CID 123403365) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123403365
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Nametert-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
SMILESCC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN4O4/c1-20(23-7-5-6-8-24(23)21-9-11-22(31)12-10-21)35-19-32-17-26(35)28(36)33-14-13-25-27(18-33)38-16-15-34(25)29(37)39-30(2,3)4/h5-12,17,19-20,25,27H,13-16,18H2,1-4H3
InChIKeyFOMVYFVZNKOUIV-UHFFFAOYSA-N
XLogP5.15
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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

[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone
CID 123617844
tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane
CID 162126740
[(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone
CID 158303428
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
[3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone
CID 134546122
tert-butyl 6-[2-[ethenyl-[1-[2-(2-hydroxypropan-2-yl)phenyl]ethyl]amino]hept-2-enoyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123513393
[3-(4-fluorophenyl)imidazol-4-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51487794
tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate
CID 95635211
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
CID 123233975
4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone
CID 144754829
[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone
CID 144754830
tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 59486870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is FOMVYFVZNKOUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-20(23-7-5-6-8-24(23)21-9-11-22(31)12-10-21)35-19-32-17-26(35)28(36)33-14-13-25-27(18-33)38-16-15-34(25)29(37)39-30(2,3)4/h5-12,17,19-20,25,27H,13-16,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 534.63 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123403365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).