4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide

C26H31Cl2FN4O2 — CID 44529176

IUPAC4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C26H31Cl2FN4O2/c27-23-10-8-20(18-24(23)28)9-11-25(34)30-12-2-1-3-13-32-14-5-15-33(17-16-32)26(35)31-22-7-4-6-21(29)19-22/h4,6-11,18-19H,1-3,5,12-17H2,(H,30,34)(H,31,35)/b11-9+
InChIKeyRDLPDGDMIDFGGN-PKNBQFBNSA-N
MW521.46 g/mol
LogP5.67
Rot. Bonds9

About 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide

4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 44529176) has the molecular formula C26H31Cl2FN4O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID44529176
Molecular FormulaC26H31Cl2FN4O2
Molecular Weight521.46 g/mol
Exact Mass520.18
IUPAC Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C26H31Cl2FN4O2/c27-23-10-8-20(18-24(23)28)9-11-25(34)30-12-2-1-3-13-32-14-5-15-33(17-16-32)26(35)31-22-7-4-6-21(29)19-22/h4,6-11,18-19H,1-3,5,12-17H2,(H,30,34)(H,31,35)/b11-9+
InChIKeyRDLPDGDMIDFGGN-PKNBQFBNSA-N
XLogP5.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide (CID 44529176) is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is RDLPDGDMIDFGGN-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H31Cl2FN4O2/c27-23-10-8-20(18-24(23)28)9-11-25(34)30-12-2-1-3-13-32-14-5-15-33(17-16-32)26(35)31-22-7-4-6-21(29)19-22/h4,6-11,18-19H,1-3,5,12-17H2,(H,30,34)(H,31,35)/b11-9+.
What are the key properties of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide?
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 521.46 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 44529176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).