6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

C30H31FN4O2 — CID 18753753

IUPAC6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3ccc(OC)cc3)CN2)c(F)c1
InChIInChI=1S/C30H31FN4O2/c1-4-34(2)18-21-7-5-6-8-24(21)20-9-14-25(26(31)15-20)27-16-29(36)30-28(17-32-27)33-19-35(30)22-10-12-23(37-3)13-11-22/h5-15,19,27,32H,4,16-18H2,1-3H3
InChIKeyAYZLCCFHOMFNHO-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.56
Rot. Bonds7

About 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753753) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753753
Molecular FormulaC30H31FN4O2
Molecular Weight498.60 g/mol
Exact Mass498.24
IUPAC Name6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3ccc(OC)cc3)CN2)c(F)c1
InChIInChI=1S/C30H31FN4O2/c1-4-34(2)18-21-7-5-6-8-24(21)20-9-14-25(26(31)15-20)27-16-29(36)30-28(17-32-27)33-19-35(30)22-10-12-23(37-3)13-11-22/h5-15,19,27,32H,4,16-18H2,1-3H3
InChIKeyAYZLCCFHOMFNHO-UHFFFAOYSA-N
XLogP5.56
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The IUPAC name of 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753753) is 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.
What is the SMILES notation for 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The canonical SMILES for 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is CCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3ccc(OC)cc3)CN2)c(F)c1.
What is the InChIKey of 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is AYZLCCFHOMFNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-4-34(2)18-21-7-5-6-8-24(21)20-9-14-25(26(31)15-20)27-16-29(36)30-28(17-32-27)33-19-35(30)22-10-12-23(37-3)13-11-22/h5-15,19,27,32H,4,16-18H2,1-3H3.
What are the key properties of 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 498.60 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).