azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone

C17H23Cl2N3O2 — CID 78871334

IUPACazepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cc(Cl)c(Cl)[nH]1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H23Cl2N3O2/c18-13-11-14(20-15(13)19)17(24)22-9-5-12(6-10-22)16(23)21-7-3-1-2-4-8-21/h11-12,20H,1-10H2
InChIKeyOZQCKKFRSVVBOG-UHFFFAOYSA-N
MW372.30 g/mol
LogP3.58
Rot. Bonds2

About azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone

azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 78871334) has the molecular formula C17H23Cl2N3O2 and a molecular weight of 372.30 g/mol. Its IUPAC name is azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone
PubChem CID78871334
Molecular FormulaC17H23Cl2N3O2
Molecular Weight372.30 g/mol
Exact Mass371.12
IUPAC Nameazepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cc(Cl)c(Cl)[nH]1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C17H23Cl2N3O2/c18-13-11-14(20-15(13)19)17(24)22-9-5-12(6-10-22)16(23)21-7-3-1-2-4-8-21/h11-12,20H,1-10H2
InChIKeyOZQCKKFRSVVBOG-UHFFFAOYSA-N
XLogP3.58
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 46330379
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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone (CID 78871334) is azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone is O=C(c1cc(Cl)c(Cl)[nH]1)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is OZQCKKFRSVVBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O2/c18-13-11-14(20-15(13)19)17(24)22-9-5-12(6-10-22)16(23)21-7-3-1-2-4-8-21/h11-12,20H,1-10H2.
What are the key properties of azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone?
azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 372.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4,5-dichloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 78871334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).