13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene

C16H18BrN3 — CID 143849320

IUPAC13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene
SMILESBrc1ccc2c(c1)Cc1[nH]c([C@@H]3CCCN3)nc1CC2
InChIInChI=1S/C16H18BrN3/c17-12-5-3-10-4-6-13-15(9-11(10)8-12)20-16(19-13)14-2-1-7-18-14/h3,5,8,14,18H,1-2,4,6-7,9H2,(H,19,20)/t14-/m0/s1
InChIKeyUQXSTORCHUZVJT-AWEZNQCLSA-N
MW332.25 g/mol
LogP3.29
Rot. Bonds1

About 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene

13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene (PubChem CID 143849320) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene.

Molecular Properties

Compound Name13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene
PubChem CID143849320
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene
SMILESBrc1ccc2c(c1)Cc1[nH]c([C@@H]3CCCN3)nc1CC2
InChIInChI=1S/C16H18BrN3/c17-12-5-3-10-4-6-13-15(9-11(10)8-12)20-16(19-13)14-2-1-7-18-14/h3,5,8,14,18H,1-2,4,6-7,9H2,(H,19,20)/t14-/m0/s1
InChIKeyUQXSTORCHUZVJT-AWEZNQCLSA-N
XLogP3.29
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene with MolForge

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Related Compounds

3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82569086
(2R)-2-(2,5-dibromophenyl)pyrrolidine
CID 131190573
(2S)-2-(2,4-dibromophenyl)pyrrolidine
CID 130706941
(2R)-2-(4-bromo-2-chlorophenyl)pyrrolidine;hydrochloride
CID 171195907
3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
CID 10866980
2-[4-(4-bromophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]acetonitrile
CID 58384693
5-bromo-2-pyrrolidin-2-ylpyridine
CID 67294409
3-(4-bromo-2-methylphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103083276
2-[5-(4-bromophenyl)-1H-imidazol-2-yl]piperidine
CID 43651125
2-[(2S)-pyrrolidin-2-yl]-6-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazole
CID 59236993
2-[4-(4-bromophenyl)cyclopenta-1,3-dien-1-yl]pyrrolidine
CID 140809098
2-(2,4-dibromophenyl)azepane
CID 107938538

Frequently Asked Questions

What is the IUPAC name of 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene?
The IUPAC name of 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene (CID 143849320) is 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene.
What is the SMILES notation for 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene?
The canonical SMILES for 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene is Brc1ccc2c(c1)Cc1[nH]c([C@@H]3CCCN3)nc1CC2.
What is the InChIKey of 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene?
The InChIKey is UQXSTORCHUZVJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-12-5-3-10-4-6-13-15(9-11(10)8-12)20-16(19-13)14-2-1-7-18-14/h3,5,8,14,18H,1-2,4,6-7,9H2,(H,19,20)/t14-/m0/s1.
What are the key properties of 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene?
13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene has a molecular weight of 332.25 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-5-[(2S)-pyrrolidin-2-yl]-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene is sourced from PubChem (CID 143849320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).