1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one

C11H14ClN3O2 — CID 62046944

IUPAC1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one
SMILESCn1cc(Cl)cc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H14ClN3O2/c1-14-7-8(12)6-9(14)11(17)15-4-2-10(16)13-3-5-15/h6-7H,2-5H2,1H3,(H,13,16)
InChIKeyYOHPKHMPUNWDBO-UHFFFAOYSA-N
MW255.70 g/mol
LogP0.64
Rot. Bonds1

About 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one

1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 62046944) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one
PubChem CID62046944
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one
SMILESCn1cc(Cl)cc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H14ClN3O2/c1-14-7-8(12)6-9(14)11(17)15-4-2-10(16)13-3-5-15/h6-7H,2-5H2,1H3,(H,13,16)
InChIKeyYOHPKHMPUNWDBO-UHFFFAOYSA-N
XLogP0.64
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 62317121
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
CID 62047124
(4-chloro-1-methylpyrrol-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563732
(4-chloro-1-methylpyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259032
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136539667
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614
(4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95353536
(4-chloro-1-methylpyrrol-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 167803703
(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482980
(4-chloro-1-methylpyrrol-2-yl)-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137336230

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one (CID 62046944) is 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one is Cn1cc(Cl)cc1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is YOHPKHMPUNWDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-14-7-8(12)6-9(14)11(17)15-4-2-10(16)13-3-5-15/h6-7H,2-5H2,1H3,(H,13,16).
What are the key properties of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one?
1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 255.70 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62046944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).