13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one

C14H14BrN5O — CID 136962645

IUPAC13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one
SMILESO=c1cc(C2CCNCC2)n2nc3cncc(Br)c3c2[nH]1
InChIInChI=1S/C14H14BrN5O/c15-9-6-17-7-10-13(9)14-18-12(21)5-11(20(14)19-10)8-1-3-16-4-2-8/h5-8,16H,1-4H2,(H,18,21)
InChIKeyZHKBNDBMMKLYTQ-UHFFFAOYSA-N
MW348.20 g/mol
LogP1.80
Rot. Bonds1

About 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one

13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one (PubChem CID 136962645) has the molecular formula C14H14BrN5O and a molecular weight of 348.20 g/mol. Its IUPAC name is 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one.

Molecular Properties

Compound Name13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one
PubChem CID136962645
Molecular FormulaC14H14BrN5O
Molecular Weight348.20 g/mol
Exact Mass347.04
IUPAC Name13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one
SMILESO=c1cc(C2CCNCC2)n2nc3cncc(Br)c3c2[nH]1
InChIInChI=1S/C14H14BrN5O/c15-9-6-17-7-10-13(9)14-18-12(21)5-11(20(14)19-10)8-1-3-16-4-2-8/h5-8,16H,1-4H2,(H,18,21)
InChIKeyZHKBNDBMMKLYTQ-UHFFFAOYSA-N
XLogP1.80
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one with MolForge

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Related Compounds

10-bromo-9-methyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride
CID 136962520
10-chloro-9-methyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 136962693
10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 155544193
10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 147017418
6-piperidin-4-yl-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one;hydrochloride
CID 136962753
(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea
CID 137053939
10-(2,6-difluorophenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;ethane
CID 144841590
3-cyclopropyl-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251754
10-(4-hydroxy-2-oxopiperidin-1-yl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride
CID 137053840
4-piperidin-4-yl-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-2-one
CID 136962724
N-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)pyridine-4-carboxamide
CID 137066471
4-piperidin-4-yl-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride
CID 136962723

Frequently Asked Questions

What is the IUPAC name of 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one?
The IUPAC name of 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one (CID 136962645) is 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one.
What is the SMILES notation for 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one?
The canonical SMILES for 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one is O=c1cc(C2CCNCC2)n2nc3cncc(Br)c3c2[nH]1.
What is the InChIKey of 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one?
The InChIKey is ZHKBNDBMMKLYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O/c15-9-6-17-7-10-13(9)14-18-12(21)5-11(20(14)19-10)8-1-3-16-4-2-8/h5-8,16H,1-4H2,(H,18,21).
What are the key properties of 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one?
13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one has a molecular weight of 348.20 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-6-piperidin-4-yl-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-4-one is sourced from PubChem (CID 136962645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).