(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C17H17Cl2N3O2 — CID 110809203

IUPAC(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H17Cl2N3O2/c18-12-4-5-13(14(19)11-12)16(23)21-7-2-8-22(10-9-21)17(24)15-3-1-6-20-15/h1,3-6,11,20H,2,7-10H2
InChIKeyHKXAGAAAGQUQQQ-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.31
Rot. Bonds2

About (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110809203) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110809203
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC Name(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H17Cl2N3O2/c18-12-4-5-13(14(19)11-12)16(23)21-7-2-8-22(10-9-21)17(24)15-3-1-6-20-15/h1,3-6,11,20H,2,7-10H2
InChIKeyHKXAGAAAGQUQQQ-UHFFFAOYSA-N
XLogP3.31
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(2,3-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 86996550
2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811718
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
[4-(2-bromobenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 55660753
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
CID 2050568
1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816899

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110809203) is (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc[nH]1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HKXAGAAAGQUQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c18-12-4-5-13(14(19)11-12)16(23)21-7-2-8-22(10-9-21)17(24)15-3-1-6-20-15/h1,3-6,11,20H,2,7-10H2.
What are the key properties of (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 366.25 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110809203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).