13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride

C32H35ClN2O3 — CID 66795298

About 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride

13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride (PubChem CID 66795298) has the molecular formula C32H35ClN2O3 and a molecular weight of 531.10 g/mol. Its IUPAC name is 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
• PubChem CID: 66795298
• Molecular Formula: C32H35ClN2O3
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.23
• IUPAC Name: 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
• SMILES: CN(C)Cc1cccc(-c2cccc3c2OCCn2c-3c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1.Cl
• InChI: InChI=1S/C32H34N2O3.ClH/c1-33(2)20-21-8-6-11-23(18-21)25-12-7-13-27-30-29(22-9-4-3-5-10-22)26-15-14-24(32(35)36)19-28(26)34(30)16-17-37-31(25)27;/h6-8,11-15,18-19,22H,3-5,9-10,16-17,20H2,1-2H3,(H,35,36);1H
• InChIKey: UWRLQIHRKHZEFP-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride?

The IUPAC name of 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride (CID 66795298) is 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride.

What is the SMILES notation for 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride?

The canonical SMILES for 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride is CN(C)Cc1cccc(-c2cccc3c2OCCn2c-3c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1.Cl.

What is the InChIKey of 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride?

The InChIKey is UWRLQIHRKHZEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3.ClH/c1-33(2)20-21-8-6-11-23(18-21)25-12-7-13-27-30-29(22-9-4-3-5-10-22)26-15-14-24(32(35)36)19-28(26)34(30)16-17-37-31(25)27;/h6-8,11-15,18-19,22H,3-5,9-10,16-17,20H2,1-2H3,(H,35,36);1H.

What are the key properties of 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride?

13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride has a molecular weight of 531.10 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride is sourced from PubChem (CID 66795298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).