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

C25H24F2N4O2 — CID 71557501

IUPACN-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O2/c1-15-13-31(14-29-15)22-7-6-17(10-23(22)32-2)24-20-4-3-5-21(25(20)33-30-24)28-12-16-8-18(26)11-19(27)9-16/h6-11,13-14,21,28H,3-5,12H2,1-2H3
InChIKeyHJGGRUCQMXKPAK-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.29
Rot. Bonds6

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

N-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (PubChem CID 71557501) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
PubChem CID71557501
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC NameN-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O2/c1-15-13-31(14-29-15)22-7-6-17(10-23(22)32-2)24-20-4-3-5-21(25(20)33-30-24)28-12-16-8-18(26)11-19(27)9-16/h6-11,13-14,21,28H,3-5,12H2,1-2H3
InChIKeyHJGGRUCQMXKPAK-UHFFFAOYSA-N
XLogP5.29
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (CID 71557501) is N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The InChIKey is HJGGRUCQMXKPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-15-13-31(14-29-15)22-7-6-17(10-23(22)32-2)24-20-4-3-5-21(25(20)33-30-24)28-12-16-8-18(26)11-19(27)9-16/h6-11,13-14,21,28H,3-5,12H2,1-2H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
N-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine has a molecular weight of 450.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is sourced from PubChem (CID 71557501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).