[(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone

C26H29FN4O2 — CID 86343375

IUPAC[(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C26H29FN4O2/c1-18(21-5-2-3-6-22(21)19-8-10-20(27)11-9-19)31-17-28-15-24(31)26(32)30-13-4-7-25-23(16-30)29-12-14-33-25/h2-3,5-6,8-11,15,17-18,23,25,29H,4,7,12-14,16H2,1H3/t18-,23+,25+/m0/s1
InChIKeyMGTQRMACMZBCFT-XYURVEJXSA-N
MW448.54 g/mol
LogP3.89
Rot. Bonds4

About [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone

[(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (PubChem CID 86343375) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
PubChem CID86343375
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name[(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C26H29FN4O2/c1-18(21-5-2-3-6-22(21)19-8-10-20(27)11-9-19)31-17-28-15-24(31)26(32)30-13-4-7-25-23(16-30)29-12-14-33-25/h2-3,5-6,8-11,15,17-18,23,25,29H,4,7,12-14,16H2,1H3/t18-,23+,25+/m0/s1
InChIKeyMGTQRMACMZBCFT-XYURVEJXSA-N
XLogP3.89
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone 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 [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The IUPAC name of [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (CID 86343375) is [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.
What is the SMILES notation for [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The canonical SMILES for [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is C[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The InChIKey is MGTQRMACMZBCFT-XYURVEJXSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18(21-5-2-3-6-22(21)19-8-10-20(27)11-9-19)31-17-28-15-24(31)26(32)30-13-4-7-25-23(16-30)29-12-14-33-25/h2-3,5-6,8-11,15,17-18,23,25,29H,4,7,12-14,16H2,1H3/t18-,23+,25+/m0/s1.
What are the key properties of [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
[(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone has a molecular weight of 448.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9aR)-3,4,4a,5,7,8,9,9a-octahydro-2H-[1,4]oxazino[3,2-c]azepin-6-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is sourced from PubChem (CID 86343375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).