(1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione

C16H18BrN3S — CID 73387419

IUPAC(1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione
SMILESS=c1ccc(Br)c2n1C[C@@H]1C[C@H]2CN(Cc2ccc[nH]2)C1
InChIInChI=1S/C16H18BrN3S/c17-14-3-4-15(21)20-8-11-6-12(16(14)20)9-19(7-11)10-13-2-1-5-18-13/h1-5,11-12,18H,6-10H2/t11-,12+/m1/s1
InChIKeyKKMZNGXQHPQURX-NEPJUHHUSA-N
MW364.31 g/mol
LogP3.93
Rot. Bonds2

About (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione

(1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione (PubChem CID 73387419) has the molecular formula C16H18BrN3S and a molecular weight of 364.31 g/mol. Its IUPAC name is (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione.

Molecular Properties

Compound Name(1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione
PubChem CID73387419
Molecular FormulaC16H18BrN3S
Molecular Weight364.31 g/mol
Exact Mass363.04
IUPAC Name(1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione
SMILESS=c1ccc(Br)c2n1C[C@@H]1C[C@H]2CN(Cc2ccc[nH]2)C1
InChIInChI=1S/C16H18BrN3S/c17-14-3-4-15(21)20-8-11-6-12(16(14)20)9-19(7-11)10-13-2-1-5-18-13/h1-5,11-12,18H,6-10H2/t11-,12+/m1/s1
InChIKeyKKMZNGXQHPQURX-NEPJUHHUSA-N
XLogP3.93
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-diethylpyrrolidin-1-yl)methyl]-1H-pyrrole
CID 138507717
2-[(3-cyclopropylazetidin-1-yl)methyl]-1H-pyrrole
CID 131084634
3-(2-fluorophenyl)-11-[(4-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006790
11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78525009
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
(1R,9S)-11-[(4-fluorophenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682249
methyl 4-[(3aS,6aS)-2-(1H-pyrrol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutanoate
CID 97402036
(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809735
3-[(4-bromophenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 178122769
(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 52993533
(1R,9S)-5-(1H-imidazol-2-yl)-11-[(4-oxo-1H-quinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671458
(1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162804931

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione?
The IUPAC name of (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione (CID 73387419) is (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione.
What is the SMILES notation for (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione?
The canonical SMILES for (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione is S=c1ccc(Br)c2n1C[C@@H]1C[C@H]2CN(Cc2ccc[nH]2)C1.
What is the InChIKey of (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione?
The InChIKey is KKMZNGXQHPQURX-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18BrN3S/c17-14-3-4-15(21)20-8-11-6-12(16(14)20)9-19(7-11)10-13-2-1-5-18-13/h1-5,11-12,18H,6-10H2/t11-,12+/m1/s1.
What are the key properties of (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione?
(1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione has a molecular weight of 364.31 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-3-bromo-11-(1H-pyrrol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-6-thione is sourced from PubChem (CID 73387419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).