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

C31H34FN5O — CID 18753766

IUPAC1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCCCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C31H34FN5O/c1-3-13-36(2)19-23-8-4-5-10-25(23)22-11-12-26(27(32)15-22)28-16-30(38)31-29(18-34-28)35-20-37(31)24-9-6-7-21(14-24)17-33/h4-12,14-15,20,28,34H,3,13,16-19,33H2,1-2H3
InChIKeyCTPQUQIDPCZCJM-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.40
Rot. Bonds8

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

1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753766) has the molecular formula C31H34FN5O and a molecular weight of 511.65 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753766
Molecular FormulaC31H34FN5O
Molecular Weight511.65 g/mol
Exact Mass511.27
IUPAC Name1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCCCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C31H34FN5O/c1-3-13-36(2)19-23-8-4-5-10-25(23)22-11-12-26(27(32)15-22)28-16-30(38)31-29(18-34-28)35-20-37(31)24-9-6-7-21(14-24)17-33/h4-12,14-15,20,28,34H,3,13,16-19,33H2,1-2H3
InChIKeyCTPQUQIDPCZCJM-UHFFFAOYSA-N
XLogP5.40
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.40
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-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753766) is 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is CCCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is CTPQUQIDPCZCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O/c1-3-13-36(2)19-23-8-4-5-10-25(23)22-11-12-26(27(32)15-22)28-16-30(38)31-29(18-34-28)35-20-37(31)24-9-6-7-21(14-24)17-33/h4-12,14-15,20,28,34H,3,13,16-19,33H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 511.65 g/mol, XLogP of 5.40, 8 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-[2-fluoro-4-[2-[[methyl(propyl)amino]methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).