4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

C30H32Cl2FN5O3 — CID 15604856

IUPAC4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C30H32Cl2FN5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-24(33)17-21)28(39)35-12-11-20-7-9-23(31)19-25(20)32/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40)
InChIKeyXGEXLPGPIJBVQX-UHFFFAOYSA-N
MW600.52 g/mol
LogP5.60
Rot. Bonds8

About 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 15604856) has the molecular formula C30H32Cl2FN5O3 and a molecular weight of 600.52 g/mol. Its IUPAC name is 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID15604856
Molecular FormulaC30H32Cl2FN5O3
Molecular Weight600.52 g/mol
Exact Mass599.19
IUPAC Name4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C30H32Cl2FN5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-24(33)17-21)28(39)35-12-11-20-7-9-23(31)19-25(20)32/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40)
InChIKeyXGEXLPGPIJBVQX-UHFFFAOYSA-N
XLogP5.60
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 15604856) is 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is XGEXLPGPIJBVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-24(33)17-21)28(39)35-12-11-20-7-9-23(31)19-25(20)32/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40).
What are the key properties of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 600.52 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 15604856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).