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

C31H31N5O3 — CID 20610910

IUPAC3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN4CC[C@H](O)C4)cc2)NC3)c1
InChIInChI=1S/C31H31N5O3/c32-31(39)22-5-3-6-24(14-22)36-19-34-28-16-33-27(15-29(38)30(28)36)21-10-8-20(9-11-21)26-7-2-1-4-23(26)17-35-13-12-25(37)18-35/h1-11,14,19,25,27,33,37H,12-13,15-18H2,(H2,32,39)/t25-,27?/m0/s1
InChIKeyXIBKJQFWGDIGOO-PVCWFJFTSA-N
MW521.62 g/mol
LogP3.62
Rot. Bonds6

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

3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (PubChem CID 20610910) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide.

Molecular Properties

Compound Name3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
PubChem CID20610910
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN4CC[C@H](O)C4)cc2)NC3)c1
InChIInChI=1S/C31H31N5O3/c32-31(39)22-5-3-6-24(14-22)36-19-34-28-16-33-27(15-29(38)30(28)36)21-10-8-20(9-11-21)26-7-2-1-4-23(26)17-35-13-12-25(37)18-35/h1-11,14,19,25,27,33,37H,12-13,15-18H2,(H2,32,39)/t25-,27?/m0/s1
InChIKeyXIBKJQFWGDIGOO-PVCWFJFTSA-N
XLogP3.62
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]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-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide (CID 20610910) is 3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]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-[[(3S)-3-hydroxypyrrolidin-1-yl]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-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is NC(=O)c1cccc(-n2cnc3c2C(=O)CC(c2ccc(-c4ccccc4CN4CC[C@H](O)C4)cc2)NC3)c1.
What is the InChIKey of 3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
The InChIKey is XIBKJQFWGDIGOO-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H31N5O3/c32-31(39)22-5-3-6-24(14-22)36-19-34-28-16-33-27(15-29(38)30(28)36)21-10-8-20(9-11-21)26-7-2-1-4-23(26)17-35-13-12-25(37)18-35/h1-11,14,19,25,27,33,37H,12-13,15-18H2,(H2,32,39)/t25-,27?/m0/s1.
What are the key properties of 3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide?
3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide has a molecular weight of 521.62 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-8-oxo-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-1-yl]benzamide is sourced from PubChem (CID 20610910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).