[7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride

C30H33Cl2N3O5 — CID 70064564

IUPAC[7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride
SMILESCOc1cc(C(=O)N2CCCC(OC(=O)CN(C)C)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C.Cl
InChIInChI=1S/C30H32ClN3O5.ClH/c1-19-8-5-6-9-22(19)29(36)32-24-13-11-20(16-27(24)38-4)30(37)34-15-7-10-26(39-28(35)18-33(2)3)23-17-21(31)12-14-25(23)34;/h5-6,8-9,11-14,16-17,26H,7,10,15,18H2,1-4H3,(H,32,36);1H
InChIKeyDHRZITYGRPBBBX-UHFFFAOYSA-N
MW586.52 g/mol
LogP5.92
Rot. Bonds7

About [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride

[7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride (PubChem CID 70064564) has the molecular formula C30H33Cl2N3O5 and a molecular weight of 586.52 g/mol. Its IUPAC name is [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride.

Molecular Properties

Compound Name[7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride
PubChem CID70064564
Molecular FormulaC30H33Cl2N3O5
Molecular Weight586.52 g/mol
Exact Mass585.18
IUPAC Name[7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride
SMILESCOc1cc(C(=O)N2CCCC(OC(=O)CN(C)C)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C.Cl
InChIInChI=1S/C30H32ClN3O5.ClH/c1-19-8-5-6-9-22(19)29(36)32-24-13-11-20(16-27(24)38-4)30(37)34-15-7-10-26(39-28(35)18-33(2)3)23-17-21(31)12-14-25(23)34;/h5-6,8-9,11-14,16-17,26H,7,10,15,18H2,1-4H3,(H,32,36);1H
InChIKeyDHRZITYGRPBBBX-UHFFFAOYSA-N
XLogP5.92
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride?
The IUPAC name of [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride (CID 70064564) is [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride.
What is the SMILES notation for [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride?
The canonical SMILES for [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride is COc1cc(C(=O)N2CCCC(OC(=O)CN(C)C)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C.Cl.
What is the InChIKey of [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride?
The InChIKey is DHRZITYGRPBBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O5.ClH/c1-19-8-5-6-9-22(19)29(36)32-24-13-11-20(16-27(24)38-4)30(37)34-15-7-10-26(39-28(35)18-33(2)3)23-17-21(31)12-14-25(23)34;/h5-6,8-9,11-14,16-17,26H,7,10,15,18H2,1-4H3,(H,32,36);1H.
What are the key properties of [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride?
[7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride has a molecular weight of 586.52 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride is sourced from PubChem (CID 70064564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).