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

C30H31N5O3 — CID 18753924

IUPAC3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESCN(CCO)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(C(N)=O)c3)CN2)cc1
InChIInChI=1S/C30H31N5O3/c1-34(13-14-36)18-23-5-2-3-8-25(23)20-9-11-21(12-10-20)26-16-28(37)29-27(17-32-26)33-19-35(29)24-7-4-6-22(15-24)30(31)38/h2-12,15,19,26,32,36H,13-14,16-18H2,1H3,(H2,31,38)
InChIKeyRPKHDYILYVCYIB-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.48
Rot. Bonds8

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

3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (PubChem CID 18753924) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide.

Molecular Properties

Compound Name3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
PubChem CID18753924
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESCN(CCO)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(C(N)=O)c3)CN2)cc1
InChIInChI=1S/C30H31N5O3/c1-34(13-14-36)18-23-5-2-3-8-25(23)20-9-11-21(12-10-20)26-16-28(37)29-27(17-32-26)33-19-35(29)24-7-4-6-22(15-24)30(31)38/h2-12,15,19,26,32,36H,13-14,16-18H2,1H3,(H2,31,38)
InChIKeyRPKHDYILYVCYIB-UHFFFAOYSA-N
XLogP3.48
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The IUPAC name of 3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (CID 18753924) is 3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide.
What is the SMILES notation for 3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The canonical SMILES for 3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is CN(CCO)Cc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(C(N)=O)c3)CN2)cc1.
What is the InChIKey of 3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The InChIKey is RPKHDYILYVCYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-34(13-14-36)18-23-5-2-3-8-25(23)20-9-11-21(12-10-20)26-16-28(37)29-27(17-32-26)33-19-35(29)24-7-4-6-22(15-24)30(31)38/h2-12,15,19,26,32,36H,13-14,16-18H2,1H3,(H2,31,38).
What are the key properties of 3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide has a molecular weight of 509.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is sourced from PubChem (CID 18753924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).