1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

C30H32FN5O — CID 18753741

IUPAC1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C30H32FN5O/c1-3-35(2)18-22-8-4-5-10-24(22)21-11-12-25(26(31)14-21)27-15-29(37)30-28(17-33-27)34-19-36(30)23-9-6-7-20(13-23)16-32/h4-14,19,27,33H,3,15-18,32H2,1-2H3
InChIKeySEXVMITWRZWTAO-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.01
Rot. Bonds7

About 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753741) has the molecular formula C30H32FN5O and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753741
Molecular FormulaC30H32FN5O
Molecular Weight497.62 g/mol
Exact Mass497.26
IUPAC Name1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C30H32FN5O/c1-3-35(2)18-22-8-4-5-10-24(22)21-11-12-25(26(31)14-21)27-15-29(37)30-28(17-33-27)34-19-36(30)23-9-6-7-20(13-23)16-32/h4-14,19,27,33H,3,15-18,32H2,1-2H3
InChIKeySEXVMITWRZWTAO-UHFFFAOYSA-N
XLogP5.01
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753741) is 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is CCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is SEXVMITWRZWTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O/c1-3-35(2)18-22-8-4-5-10-24(22)21-11-12-25(26(31)14-21)27-15-29(37)30-28(17-33-27)34-19-36(30)23-9-6-7-20(13-23)16-32/h4-14,19,27,33H,3,15-18,32H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 497.62 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).