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

C30H32Cl2FN5O3 — CID 15605007

IUPAC4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C30H32Cl2FN5O3/c1-2-34-30(41)38-15-5-14-37(16-17-38)27-11-9-21(18-26(27)36-29(40)23-6-3-4-7-25(23)33)28(39)35-13-12-20-8-10-22(31)19-24(20)32/h3-4,6-11,18-19H,2,5,12-17H2,1H3,(H,34,41)(H,35,39)(H,36,40)
InChIKeyCTXZDWQZYXOWBL-UHFFFAOYSA-N
MW600.52 g/mol
LogP5.60
Rot. Bonds8

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

4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 15605007) 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-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID15605007
Molecular FormulaC30H32Cl2FN5O3
Molecular Weight600.52 g/mol
Exact Mass599.19
IUPAC Name4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C30H32Cl2FN5O3/c1-2-34-30(41)38-15-5-14-37(16-17-38)27-11-9-21(18-26(27)36-29(40)23-6-3-4-7-25(23)33)28(39)35-13-12-20-8-10-22(31)19-24(20)32/h3-4,6-11,18-19H,2,5,12-17H2,1H3,(H,34,41)(H,35,39)(H,36,40)
InChIKeyCTXZDWQZYXOWBL-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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Related Compounds

2,4-Dichloro-N-[4-(5-dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-benzamide
CID 10838493
CXCR3 Antagonist 6c
CID 11296495
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-isopropyl-1,4-diazepane-1-carboxamide
CID 15604604
4-(4-((4-chlorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604606
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(2-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604688
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(thiophene-2-carboxamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604689
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-methyl-1,4-diazepane-1-carboxamide
CID 15604690
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-cyanobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604773
4-(4-((3-chlorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604774
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-fluorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604856
4-(4-((2-fluorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604859
4-(4-((4-fluorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604934

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 15605007) is 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccccc2F)CC1.
What is the InChIKey of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is CTXZDWQZYXOWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O3/c1-2-34-30(41)38-15-5-14-37(16-17-38)27-11-9-21(18-26(27)36-29(40)23-6-3-4-7-25(23)33)28(39)35-13-12-20-8-10-22(31)19-24(20)32/h3-4,6-11,18-19H,2,5,12-17H2,1H3,(H,34,41)(H,35,39)(H,36,40).
What are the key properties of 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-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-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 15605007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).