3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one

C21H19ClN4O3 — CID 86937466

IUPAC3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one
SMILESO=C(c1ccccc1Cl)N1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H19ClN4O3/c22-16-8-3-1-6-14(16)20(28)25-10-5-11-26(13-12-25)21(29)18-19(27)15-7-2-4-9-17(15)23-24-18/h1-4,6-9H,5,10-13H2,(H,23,27)
InChIKeyUOVJASYWRINUFM-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.56
Rot. Bonds2

About 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one

3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one (PubChem CID 86937466) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one.

Molecular Properties

Compound Name3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one
PubChem CID86937466
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one
SMILESO=C(c1ccccc1Cl)N1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H19ClN4O3/c22-16-8-3-1-6-14(16)20(28)25-10-5-11-26(13-12-25)21(29)18-19(27)15-7-2-4-9-17(15)23-24-18/h1-4,6-9H,5,10-13H2,(H,23,27)
InChIKeyUOVJASYWRINUFM-UHFFFAOYSA-N
XLogP2.56
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
1-(azepan-1-yl)-2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]ethanone
CID 17407477
(4-cyclopropyl-1,4-diazepan-1-yl)-(1H-indazol-3-yl)methanone
CID 49077810
3-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1H-cinnolin-4-one
CID 124575581
1H-indazol-3-yl-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30951232
4-(1H-indazole-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102847847
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065
1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
CID 62045249
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
3-amino-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 170858311
1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 41363693
1H-indazol-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228509

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one?
The IUPAC name of 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one (CID 86937466) is 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one.
What is the SMILES notation for 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one?
The canonical SMILES for 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one is O=C(c1ccccc1Cl)N1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one?
The InChIKey is UOVJASYWRINUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c22-16-8-3-1-6-14(16)20(28)25-10-5-11-26(13-12-25)21(29)18-19(27)15-7-2-4-9-17(15)23-24-18/h1-4,6-9H,5,10-13H2,(H,23,27).
What are the key properties of 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one?
3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one has a molecular weight of 410.86 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorobenzoyl)-1,4-diazepane-1-carbonyl]-1H-cinnolin-4-one is sourced from PubChem (CID 86937466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).