2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol

C58H73Cl2N5O10 — CID 157364341

IUPAC2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol
SMILESCN1C(=O)CC=C(CC(=O)O)c2ccc(Cl)cc21.COc1cccc(C2(O)CCC(NC(=O)CC3=CCC(=O)N(C)c4cc(Cl)ccc43)CC2CN(C)C)c1.COc1cccc(C2(O)CCC(O)CC2CN(C)C)c1
InChIInChI=1S/C29H36ClN3O4.C16H25NO3.C13H12ClNO3/c1-32(2)18-21-15-23(12-13-29(21,36)20-6-5-7-24(16-20)37-4)31-27(34)14-19-8-11-28(35)33(3)26-17-22(30)9-10-25(19)26;1-17(2)11-13-9-14(18)7-8-16(13,19)12-5-4-6-15(10-12)20-3;1-15-11-7-9(14)3-4-10(11)8(6-13(17)18)2-5-12(15)16/h5-10,16-17,21,23,36H,11-15,18H2,1-4H3,(H,31,34);4-6,10,13-14,18-19H,7-9,11H2,1-3H3;2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyBIZVBNSDIUBBEX-UHFFFAOYSA-N
MW1071.15 g/mol
LogP8.39
Rot. Bonds13

About 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol

2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol (PubChem CID 157364341) has the molecular formula C58H73Cl2N5O10 and a molecular weight of 1071.15 g/mol. Its IUPAC name is 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol.

Molecular Properties

Compound Name2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol
PubChem CID157364341
Molecular FormulaC58H73Cl2N5O10
Molecular Weight1071.15 g/mol
Exact Mass1069.47
IUPAC Name2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol
SMILESCN1C(=O)CC=C(CC(=O)O)c2ccc(Cl)cc21.COc1cccc(C2(O)CCC(NC(=O)CC3=CCC(=O)N(C)c4cc(Cl)ccc43)CC2CN(C)C)c1.COc1cccc(C2(O)CCC(O)CC2CN(C)C)c1
InChIInChI=1S/C29H36ClN3O4.C16H25NO3.C13H12ClNO3/c1-32(2)18-21-15-23(12-13-29(21,36)20-6-5-7-24(16-20)37-4)31-27(34)14-19-8-11-28(35)33(3)26-17-22(30)9-10-25(19)26;1-17(2)11-13-9-14(18)7-8-16(13,19)12-5-4-6-15(10-12)20-3;1-15-11-7-9(14)3-4-10(11)8(6-13(17)18)2-5-12(15)16/h5-10,16-17,21,23,36H,11-15,18H2,1-4H3,(H,31,34);4-6,10,13-14,18-19H,7-9,11H2,1-3H3;2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyBIZVBNSDIUBBEX-UHFFFAOYSA-N
XLogP8.39
TPSA192.65 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.15
LogP ≤ 58.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol?
The IUPAC name of 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol (CID 157364341) is 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol.
What is the SMILES notation for 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol?
The canonical SMILES for 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol is CN1C(=O)CC=C(CC(=O)O)c2ccc(Cl)cc21.COc1cccc(C2(O)CCC(NC(=O)CC3=CCC(=O)N(C)c4cc(Cl)ccc43)CC2CN(C)C)c1.COc1cccc(C2(O)CCC(O)CC2CN(C)C)c1.
What is the InChIKey of 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol?
The InChIKey is BIZVBNSDIUBBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O4.C16H25NO3.C13H12ClNO3/c1-32(2)18-21-15-23(12-13-29(21,36)20-6-5-7-24(16-20)37-4)31-27(34)14-19-8-11-28(35)33(3)26-17-22(30)9-10-25(19)26;1-17(2)11-13-9-14(18)7-8-16(13,19)12-5-4-6-15(10-12)20-3;1-15-11-7-9(14)3-4-10(11)8(6-13(17)18)2-5-12(15)16/h5-10,16-17,21,23,36H,11-15,18H2,1-4H3,(H,31,34);4-6,10,13-14,18-19H,7-9,11H2,1-3H3;2-4,7H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol?
2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol has a molecular weight of 1071.15 g/mol, XLogP of 8.39, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)acetic acid;2-(8-chloro-1-methyl-2-oxo-3H-1-benzazepin-5-yl)-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]acetamide;2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-diol is sourced from PubChem (CID 157364341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).