N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

C26H27FN4O2 — CID 78111023

IUPACN-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3NC(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O2/c1-16-14-31(15-28-16)23-12-9-19(13-24(23)32-3)25-21-5-4-6-22(26(21)33-30-25)29-17(2)18-7-10-20(27)11-8-18/h7-15,17,22,29H,4-6H2,1-3H3
InChIKeyUFTSZFHCEJSZGM-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.71
Rot. Bonds6

About N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (PubChem CID 78111023) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
PubChem CID78111023
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3NC(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O2/c1-16-14-31(15-28-16)23-12-9-19(13-24(23)32-3)25-21-5-4-6-22(26(21)33-30-25)29-17(2)18-7-10-20(27)11-8-18/h7-15,17,22,29H,4-6H2,1-3H3
InChIKeyUFTSZFHCEJSZGM-UHFFFAOYSA-N
XLogP5.71
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
CID 53316729
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-phenylethyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
CID 53319361
7-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
CID 53319362
7-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
CID 53319363
7-[(1S)-1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
CID 53319364
7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
CID 53319365
7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
CID 53323320
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
CID 53323321
N-{[3-(3-chlorophenyl)isoxazol-5-yl]methyl}-3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzamide
CID 66791388
1,2-Benzisoxazol-7-aMine, N-(4-fluorophenyl)-4,5,6,7-tetrahydro-3-[3-Methoxy-4-(4-Methyl-1H-iMidazol-1-yl)phenyl]-
CID 71552188
N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
CID 71557331
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
CID 71557332

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (CID 78111023) is N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is COc1cc(-c2noc3c2CCCC3NC(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The InChIKey is UFTSZFHCEJSZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-16-14-31(15-28-16)23-12-9-19(13-24(23)32-3)25-21-5-4-6-22(26(21)33-30-25)29-17(2)18-7-10-20(27)11-8-18/h7-15,17,22,29H,4-6H2,1-3H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine has a molecular weight of 446.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is sourced from PubChem (CID 78111023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).