methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate

C59H59Cl2N4O15P — CID 123504435

IUPACmethyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate
SMILESCOC(=O)COC(=O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21.COC(=O)COP(=O)(O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21
InChIInChI=1S/C30H29ClN2O7.C29H30ClN2O8P/c1-18-7-4-5-8-22(18)28(35)32-21-11-12-23(19(2)15-21)29(36)33-14-6-9-26(24-16-20(31)10-13-25(24)33)40-30(37)39-17-27(34)38-3;1-18-7-4-5-8-22(18)28(34)31-21-11-12-23(19(2)15-21)29(35)32-14-6-9-26(24-16-20(30)10-13-25(24)32)40-41(36,37)39-17-27(33)38-3/h4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,32,35);4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,31,34)(H,36,37)
InChIKeyKRASHMXUDKDCCZ-UHFFFAOYSA-N
MW1166.01 g/mol
LogP12.01
Rot. Bonds14

About methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate

methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate (PubChem CID 123504435) has the molecular formula C59H59Cl2N4O15P and a molecular weight of 1166.01 g/mol. Its IUPAC name is methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate
PubChem CID123504435
Molecular FormulaC59H59Cl2N4O15P
Molecular Weight1166.01 g/mol
Exact Mass1164.31
IUPAC Namemethyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate
SMILESCOC(=O)COC(=O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21.COC(=O)COP(=O)(O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21
InChIInChI=1S/C30H29ClN2O7.C29H30ClN2O8P/c1-18-7-4-5-8-22(18)28(35)32-21-11-12-23(19(2)15-21)29(36)33-14-6-9-26(24-16-20(31)10-13-25(24)33)40-30(37)39-17-27(34)38-3;1-18-7-4-5-8-22(18)28(34)31-21-11-12-23(19(2)15-21)29(35)32-14-6-9-26(24-16-20(30)10-13-25(24)32)40-41(36,37)39-17-27(33)38-3/h4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,32,35);4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,31,34)(H,36,37)
InChIKeyKRASHMXUDKDCCZ-UHFFFAOYSA-N
XLogP12.01
TPSA242.71 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.01
LogP ≤ 512.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate with MolForge

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Related Compounds

methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate
CID 58214882
[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
CID 59138469
N-[4-[7-chloro-5-[hydroxy(methoxy)phosphinothioyl]oxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 16755333
[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-methoxy-oxophosphanium
CID 159421547
bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate
CID 158529673
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate;methane;phosphoryl trichloride
CID 161457042
2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid
CID 66732947
[7-iodo-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
CID 70313207
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[4-[7-chloro-5-[2-(propan-2-ylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70064162
tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate
CID 46893414
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride
CID 70064855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate?
The IUPAC name of methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate (CID 123504435) is methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate.
What is the SMILES notation for methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate?
The canonical SMILES for methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate is COC(=O)COC(=O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21.COC(=O)COP(=O)(O)OC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)c2ccc(Cl)cc21.
What is the InChIKey of methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate?
The InChIKey is KRASHMXUDKDCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O7.C29H30ClN2O8P/c1-18-7-4-5-8-22(18)28(35)32-21-11-12-23(19(2)15-21)29(36)33-14-6-9-26(24-16-20(31)10-13-25(24)33)40-30(37)39-17-27(34)38-3;1-18-7-4-5-8-22(18)28(34)31-21-11-12-23(19(2)15-21)29(35)32-14-6-9-26(24-16-20(30)10-13-25(24)32)40-41(36,37)39-17-27(33)38-3/h4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,32,35);4-5,7-8,10-13,15-16,26H,6,9,14,17H2,1-3H3,(H,31,34)(H,36,37).
What are the key properties of methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate?
methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate has a molecular weight of 1166.01 g/mol, XLogP of 12.01, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate is sourced from PubChem (CID 123504435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).