3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one

C28H30ClN3O4 — CID 110169355

IUPAC3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc(CNCCCCCC(=O)N2c3ccc(Cl)cc3NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C28H30ClN3O4/c1-35-25-14-11-19(16-26(25)36-2)18-30-15-7-3-4-10-27(33)32-23-9-6-5-8-21(23)28(34)31-22-17-20(29)12-13-24(22)32/h5-6,8-9,11-14,16-17,30H,3-4,7,10,15,18H2,1-2H3,(H,31,34)
InChIKeyWJIJNZRUPPAFSX-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.94
Rot. Bonds10

About 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one

3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 110169355) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID110169355
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc(CNCCCCCC(=O)N2c3ccc(Cl)cc3NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C28H30ClN3O4/c1-35-25-14-11-19(16-26(25)36-2)18-30-15-7-3-4-10-27(33)32-23-9-6-5-8-21(23)28(34)31-22-17-20(29)12-13-24(22)32/h5-6,8-9,11-14,16-17,30H,3-4,7,10,15,18H2,1-2H3,(H,31,34)
InChIKeyWJIJNZRUPPAFSX-UHFFFAOYSA-N
XLogP5.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 110194063
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 109021346
1-[(2,4-dichlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157404
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
1-[2-(2,4-dichlorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108989707
(2E)-2-[(3-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373916
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
CID 71963603
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725

Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 110169355) is 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one is COc1ccc(CNCCCCCC(=O)N2c3ccc(Cl)cc3NC(=O)c3ccccc32)cc1OC.
What is the InChIKey of 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is WJIJNZRUPPAFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-35-25-14-11-19(16-26(25)36-2)18-30-15-7-3-4-10-27(33)32-23-9-6-5-8-21(23)28(34)31-22-17-20(29)12-13-24(22)32/h5-6,8-9,11-14,16-17,30H,3-4,7,10,15,18H2,1-2H3,(H,31,34).
What are the key properties of 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 508.02 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 110169355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).