13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride

C39H48Cl2N4O6 — CID 66795175

IUPAC13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
SMILESCN(C)CC(=O)N(C)c1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1.Cl.Cl
InChIInChI=1S/C39H46N4O6.2ClH/c1-40(2)24-36(44)41(3)29-10-14-33(42-15-18-47-19-16-42)28(21-29)25-49-30-11-13-32-35(23-30)48-20-17-43-34-22-27(39(45)46)9-12-31(34)37(38(32)43)26-7-5-4-6-8-26;;/h9-14,21-23,26H,4-8,15-20,24-25H2,1-3H3,(H,45,46);2*1H
InChIKeyHVWXISDTJCMAET-UHFFFAOYSA-N
MW739.74 g/mol
LogP7.23
Rot. Bonds9

About 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride

13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride (PubChem CID 66795175) has the molecular formula C39H48Cl2N4O6 and a molecular weight of 739.74 g/mol. Its IUPAC name is 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
PubChem CID66795175
Molecular FormulaC39H48Cl2N4O6
Molecular Weight739.74 g/mol
Exact Mass738.30
IUPAC Name13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
SMILESCN(C)CC(=O)N(C)c1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1.Cl.Cl
InChIInChI=1S/C39H46N4O6.2ClH/c1-40(2)24-36(44)41(3)29-10-14-33(42-15-18-47-19-16-42)28(21-29)25-49-30-11-13-32-35(23-30)48-20-17-43-34-22-27(39(45)46)9-12-31(34)37(38(32)43)26-7-5-4-6-8-26;;/h9-14,21-23,26H,4-8,15-20,24-25H2,1-3H3,(H,45,46);2*1H
InChIKeyHVWXISDTJCMAET-UHFFFAOYSA-N
XLogP7.23
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.74
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 163507673
17-cyclohexyl-5-[(5-methylsulfonyl-2-morpholin-4-ylphenyl)methoxy]-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxamide;17-cyclohexyl-5-[(5-methylsulfonyl-2-morpholin-4-ylphenyl)methoxy]-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
CID 161413574
3-(3-chlorophenoxy)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152659
methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
CID 143093557
13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16667215
methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate
CID 66795168
N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide
CID 58059457
13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine
CID 88586284
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 58826579
13-cyclohexyl-3-methoxy-6-[3-morpholin-4-yl-6-(trifluoromethyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25189953
4-[[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]amino]benzoic acid
CID 23152312
13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
CID 66795298

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?
The IUPAC name of 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride (CID 66795175) is 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride.
What is the SMILES notation for 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?
The canonical SMILES for 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride is CN(C)CC(=O)N(C)c1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1.Cl.Cl.
What is the InChIKey of 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?
The InChIKey is HVWXISDTJCMAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O6.2ClH/c1-40(2)24-36(44)41(3)29-10-14-33(42-15-18-47-19-16-42)28(21-29)25-49-30-11-13-32-35(23-30)48-20-17-43-34-22-27(39(45)46)9-12-31(34)37(38(32)43)26-7-5-4-6-8-26;;/h9-14,21-23,26H,4-8,15-20,24-25H2,1-3H3,(H,45,46);2*1H.
What are the key properties of 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?
13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride has a molecular weight of 739.74 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride is sourced from PubChem (CID 66795175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).