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

C28H28FN5O — CID 18753825

IUPAC1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCNCc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C28H28FN5O/c1-31-15-20-6-2-3-8-22(20)19-9-10-23(24(29)12-19)25-13-27(35)28-26(16-32-25)33-17-34(28)21-7-4-5-18(11-21)14-30/h2-12,17,25,31-32H,13-16,30H2,1H3
InChIKeyCFOOSHQOBNCFDT-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.27
Rot. Bonds6

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

1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753825) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-(methylaminomethyl)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-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753825
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCNCc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)c(F)c1
InChIInChI=1S/C28H28FN5O/c1-31-15-20-6-2-3-8-22(20)19-9-10-23(24(29)12-19)25-13-27(35)28-26(16-32-25)33-17-34(28)21-7-4-5-18(11-21)14-30/h2-12,17,25,31-32H,13-16,30H2,1H3
InChIKeyCFOOSHQOBNCFDT-UHFFFAOYSA-N
XLogP4.27
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
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-(methylaminomethyl)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-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753825) is 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-(methylaminomethyl)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-(methylaminomethyl)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-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is CNCc1ccccc1-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-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is CFOOSHQOBNCFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-31-15-20-6-2-3-8-22(20)19-9-10-23(24(29)12-19)25-13-27(35)28-26(16-32-25)33-17-34(28)21-7-4-5-18(11-21)14-30/h2-12,17,25,31-32H,13-16,30H2,1H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
1-[3-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 469.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 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-(methylaminomethyl)phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).