(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C17H18ClN3O2 — CID 110808411

IUPAC(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-15-4-1-3-13(11-15)16(22)20-7-2-8-21(10-9-20)17(23)14-5-6-19-12-14/h1,3-6,11-12,19H,2,7-10H2
InChIKeyGSEFZNQHLIDVLN-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.66
Rot. Bonds2

About (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808411) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808411
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-15-4-1-3-13(11-15)16(22)20-7-2-8-21(10-9-20)17(23)14-5-6-19-12-14/h1,3-6,11-12,19H,2,7-10H2
InChIKeyGSEFZNQHLIDVLN-UHFFFAOYSA-N
XLogP2.66
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813582
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119747879

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808411) is (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc[nH]c1)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GSEFZNQHLIDVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-4-1-3-13(11-15)16(22)20-7-2-8-21(10-9-20)17(23)14-5-6-19-12-14/h1,3-6,11-12,19H,2,7-10H2.
What are the key properties of (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 331.80 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).