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

C30H30FN5O2 — CID 18753784

IUPAC3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESCCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(C(N)=O)c3)CN2)c(F)c1
InChIInChI=1S/C30H30FN5O2/c1-3-35(2)17-21-7-4-5-10-23(21)19-11-12-24(25(31)14-19)26-15-28(37)29-27(16-33-26)34-18-36(29)22-9-6-8-20(13-22)30(32)38/h4-14,18,26,33H,3,15-17H2,1-2H3,(H2,32,38)
InChIKeyVJEIZJKVZJVILR-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.65
Rot. Bonds7

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

3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (PubChem CID 18753784) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-[6-[4-[2-[[ethyl(methyl)amino]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-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
PubChem CID18753784
Molecular FormulaC30H30FN5O2
Molecular Weight511.60 g/mol
Exact Mass511.24
IUPAC Name3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESCCN(C)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(C(N)=O)c3)CN2)c(F)c1
InChIInChI=1S/C30H30FN5O2/c1-3-35(2)17-21-7-4-5-10-23(21)19-11-12-24(25(31)14-19)26-15-28(37)29-27(16-33-26)34-18-36(29)22-9-6-8-20(13-22)30(32)38/h4-14,18,26,33H,3,15-17H2,1-2H3,(H2,32,38)
InChIKeyVJEIZJKVZJVILR-UHFFFAOYSA-N
XLogP4.65
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.65
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-[[ethyl(methyl)amino]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-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (CID 18753784) is 3-[6-[4-[2-[[ethyl(methyl)amino]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-[[ethyl(methyl)amino]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-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is CCN(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-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The InChIKey is VJEIZJKVZJVILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-3-35(2)17-21-7-4-5-10-23(21)19-11-12-24(25(31)14-19)26-15-28(37)29-27(16-33-26)34-18-36(29)22-9-6-8-20(13-22)30(32)38/h4-14,18,26,33H,3,15-17H2,1-2H3,(H2,32,38).
What are the key properties of 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide has a molecular weight of 511.60 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is sourced from PubChem (CID 18753784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).