(5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone

C13H15BrN4O — CID 119416903

IUPAC(5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1n[nH]c2ccc(Br)cc12)N1CCCNCC1
InChIInChI=1S/C13H15BrN4O/c14-9-2-3-11-10(8-9)12(17-16-11)13(19)18-6-1-4-15-5-7-18/h2-3,8,15H,1,4-7H2,(H,16,17)
InChIKeySIKXWZKGJUBGAS-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.76
Rot. Bonds1

About (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone

(5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone (PubChem CID 119416903) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone
PubChem CID119416903
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name(5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1n[nH]c2ccc(Br)cc12)N1CCCNCC1
InChIInChI=1S/C13H15BrN4O/c14-9-2-3-11-10(8-9)12(17-16-11)13(19)18-6-1-4-15-5-7-18/h2-3,8,15H,1,4-7H2,(H,16,17)
InChIKeySIKXWZKGJUBGAS-UHFFFAOYSA-N
XLogP1.76
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-1H-indazol-3-yl)-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124612175
(5-amino-1H-indazol-3-yl)-pyrrolidin-1-ylmethanone
CID 54944522
(5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone
CID 54944846
(5-amino-1H-indazol-3-yl)-piperidin-1-ylmethanone
CID 54944980
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244
(5-bromo-1H-indazol-3-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646742
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-1H-indazol-3-yl)methanone;hydrochloride
CID 119595202
1-(5-bromo-1H-indazole-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118304
5-bromo-N-piperidin-3-yl-1H-indazole-3-carboxamide
CID 119427244
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromo-1H-indazol-3-yl)methanone
CID 119633174
1-(5-bromo-1H-indazole-3-carbonyl)-N-methylpiperidine-2-carboxamide
CID 136524888
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone (CID 119416903) is (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone is O=C(c1n[nH]c2ccc(Br)cc12)N1CCCNCC1.
What is the InChIKey of (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is SIKXWZKGJUBGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c14-9-2-3-11-10(8-9)12(17-16-11)13(19)18-6-1-4-15-5-7-18/h2-3,8,15H,1,4-7H2,(H,16,17).
What are the key properties of (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone?
(5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 323.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119416903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).