2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C18H22ClN3O3 — CID 97280638

IUPAC2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCc1cc(OC[C@H](O)c2nc3c([nH]2)CC(C)(C)CNC3=O)ccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-10-6-11(4-5-12(10)19)25-8-14(23)16-21-13-7-18(2,3)9-20-17(24)15(13)22-16/h4-6,14,23H,7-9H2,1-3H3,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyQQBSCDGPLFYTQC-AWEZNQCLSA-N
MW363.85 g/mol
LogP2.80
Rot. Bonds4

About 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 97280638) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID97280638
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCc1cc(OC[C@H](O)c2nc3c([nH]2)CC(C)(C)CNC3=O)ccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-10-6-11(4-5-12(10)19)25-8-14(23)16-21-13-7-18(2,3)9-20-17(24)15(13)22-16/h4-6,14,23H,7-9H2,1-3H3,(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyQQBSCDGPLFYTQC-AWEZNQCLSA-N
XLogP2.80
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 97280638) is 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is Cc1cc(OC[C@H](O)c2nc3c([nH]2)CC(C)(C)CNC3=O)ccc1Cl.
What is the InChIKey of 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is QQBSCDGPLFYTQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-10-6-11(4-5-12(10)19)25-8-14(23)16-21-13-7-18(2,3)9-20-17(24)15(13)22-16/h4-6,14,23H,7-9H2,1-3H3,(H,20,24)(H,21,22)/t14-/m0/s1.
What are the key properties of 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 363.85 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 97280638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).