tert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

C27H37FN4O4 — CID 123143160

IUPACtert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCC(c1ccccc1C(C)(C)F)n1cncc1C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C27H37FN4O4/c1-18(19-9-7-8-10-20(19)27(5,6)28)32-17-29-15-22(32)24(33)30-12-11-21-23(16-30)35-14-13-31(21)25(34)36-26(2,3)4/h7-10,15,17-18,21,23H,11-14,16H2,1-6H3
InChIKeyYBEYQLJUGMNHNI-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (PubChem CID 123143160) has the molecular formula C27H37FN4O4 and a molecular weight of 500.62 g/mol. Its IUPAC name is tert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
PubChem CID123143160
Molecular FormulaC27H37FN4O4
Molecular Weight500.62 g/mol
Exact Mass500.28
IUPAC Nametert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCC(c1ccccc1C(C)(C)F)n1cncc1C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C27H37FN4O4/c1-18(19-9-7-8-10-20(19)27(5,6)28)32-17-29-15-22(32)24(33)30-12-11-21-23(16-30)35-14-13-31(21)25(34)36-26(2,3)4/h7-10,15,17-18,21,23H,11-14,16H2,1-6H3
InChIKeyYBEYQLJUGMNHNI-UHFFFAOYSA-N
XLogP4.55
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)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

ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 4892691
US10858362, Example 28
CID 122652291
US10858362, Example 30, isomer 1
CID 122652425
US10858362, Example 30, isomer 2
CID 122652467
ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate
CID 73335548
US10858362, Example 21
CID 122652209
US10858362, Example 49
CID 122652447
Ethyl 1-[6-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]piperidine-4-carboxylate
CID 46080913
[6-(2,5-Difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]-morpholin-4-ylmethanone
CID 46081029
[6-(2,5-Difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 46081034
(2,6-Dimethylmorpholin-4-yl)-[6-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]methanone
CID 46170786
{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}(1-methyl-1H-imidazol-4-yl)methanone
CID 91919183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (CID 123143160) is tert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is CC(c1ccccc1C(C)(C)F)n1cncc1C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)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 YBEYQLJUGMNHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O4/c1-18(19-9-7-8-10-20(19)27(5,6)28)32-17-29-15-22(32)24(33)30-12-11-21-23(16-30)35-14-13-31(21)25(34)36-26(2,3)4/h7-10,15,17-18,21,23H,11-14,16H2,1-6H3.
What are the key properties of tert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)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 500.62 g/mol, XLogP of 4.55, 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-(2-fluoropropan-2-yl)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 123143160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).