tert-butyl (4aR,8aR)-6-[3-[(1S)-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 121288195

IUPACtert-butyl (4aR,8aR)-6-[3-[(1S)-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
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CC[C@@H]2[C@@H](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/t20-,25+,27+/m0/s1
InChIKeyFOMVYFVZNKOUIV-FBQMUFCQSA-N
MW534.63 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl (4aR,8aR)-6-[3-[(1S)-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 (4aR,8aR)-6-[3-[(1S)-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 121288195) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is tert-butyl (4aR,8aR)-6-[3-[(1S)-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 (4aR,8aR)-6-[3-[(1S)-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 CID121288195
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Nametert-butyl (4aR,8aR)-6-[3-[(1S)-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
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CC[C@@H]2[C@@H](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/t20-,25+,27+/m0/s1
InChIKeyFOMVYFVZNKOUIV-FBQMUFCQSA-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 (4aR,8aR)-6-[3-[(1S)-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aR)-6-[3-[(1S)-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 (4aR,8aR)-6-[3-[(1S)-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 121288195) is tert-butyl (4aR,8aR)-6-[3-[(1S)-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 (4aR,8aR)-6-[3-[(1S)-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 (4aR,8aR)-6-[3-[(1S)-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 C[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CC[C@@H]2[C@@H](C1)OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4aR,8aR)-6-[3-[(1S)-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-FBQMUFCQSA-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/t20-,25+,27+/m0/s1.
What are the key properties of tert-butyl (4aR,8aR)-6-[3-[(1S)-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 (4aR,8aR)-6-[3-[(1S)-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 (4aR,8aR)-6-[3-[(1S)-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 121288195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).