(3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene

C14H16BrN3 — CID 86334637

IUPAC(3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene
SMILESBrc1ccc2c(c1)nc1n2C[C@H]2CCCN2CC1
InChIInChI=1S/C14H16BrN3/c15-10-3-4-13-12(8-10)16-14-5-7-17-6-1-2-11(17)9-18(13)14/h3-4,8,11H,1-2,5-7,9H2/t11-/m1/s1
InChIKeyGMDAKTOTLYKIHT-LLVKDONJSA-N
MW306.21 g/mol
LogP2.82
Rot. Bonds

About (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene

(3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene (PubChem CID 86334637) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene.

Molecular Properties

Compound Name(3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene
PubChem CID86334637
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name(3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene
SMILESBrc1ccc2c(c1)nc1n2C[C@H]2CCCN2CC1
InChIInChI=1S/C14H16BrN3/c15-10-3-4-13-12(8-10)16-14-5-7-17-6-1-2-11(17)9-18(13)14/h3-4,8,11H,1-2,5-7,9H2/t11-/m1/s1
InChIKeyGMDAKTOTLYKIHT-LLVKDONJSA-N
XLogP2.82
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58063723
5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene
CID 56643919
1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole
CID 51002040
6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole
CID 66905916
3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one
CID 46870398
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
15-methyl-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraene
CID 58189332
3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772

Frequently Asked Questions

What is the IUPAC name of (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene?
The IUPAC name of (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene (CID 86334637) is (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene.
What is the SMILES notation for (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene?
The canonical SMILES for (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene is Brc1ccc2c(c1)nc1n2C[C@H]2CCCN2CC1.
What is the InChIKey of (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene?
The InChIKey is GMDAKTOTLYKIHT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-10-3-4-13-12(8-10)16-14-5-7-17-6-1-2-11(17)9-18(13)14/h3-4,8,11H,1-2,5-7,9H2/t11-/m1/s1.
What are the key properties of (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene?
(3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene has a molecular weight of 306.21 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-14-bromo-1,7,11-triazatetracyclo[8.7.0.03,7.012,17]heptadeca-10,12(17),13,15-tetraene is sourced from PubChem (CID 86334637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).