3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide

C29H28FN5O2 — CID 18753820

IUPAC3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(C(N)=O)c3)CN2)c(F)c1
InChIInChI=1S/C29H28FN5O2/c1-34(2)16-20-6-3-4-9-22(20)18-10-11-23(24(30)13-18)25-14-27(36)28-26(15-32-25)33-17-35(28)21-8-5-7-19(12-21)29(31)37/h3-13,17,25,32H,14-16H2,1-2H3,(H2,31,37)
InChIKeyQMETXOMAOJMOEO-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.26
Rot. Bonds6

About 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide

3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (PubChem CID 18753820) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide.

Molecular Properties

Compound Name3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
PubChem CID18753820
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(C(N)=O)c3)CN2)c(F)c1
InChIInChI=1S/C29H28FN5O2/c1-34(2)16-20-6-3-4-9-22(20)18-10-11-23(24(30)13-18)25-14-27(36)28-26(15-32-25)33-17-35(28)21-8-5-7-19(12-21)29(31)37/h3-13,17,25,32H,14-16H2,1-2H3,(H2,31,37)
InChIKeyQMETXOMAOJMOEO-UHFFFAOYSA-N
XLogP4.26
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The IUPAC name of 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (CID 18753820) is 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide.
What is the SMILES notation for 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The canonical SMILES for 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is CN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(C(N)=O)c3)CN2)c(F)c1.
What is the InChIKey of 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The InChIKey is QMETXOMAOJMOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-34(2)16-20-6-3-4-9-22(20)18-10-11-23(24(30)13-18)25-14-27(36)28-26(15-32-25)33-17-35(28)21-8-5-7-19(12-21)29(31)37/h3-13,17,25,32H,14-16H2,1-2H3,(H2,31,37).
What are the key properties of 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide has a molecular weight of 497.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is sourced from PubChem (CID 18753820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).