(1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H22N2O3S — CID 11885311

IUPAC(1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccs2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(CO)o2)C1
InChIInChI=1S/C21H22N2O3S/c24-13-17-4-3-16(26-17)12-22-9-14-8-15(11-22)19-6-5-18(20-2-1-7-27-20)21(25)23(19)10-14/h1-7,14-15,24H,8-13H2/t14-,15+/m0/s1
InChIKeyBWARSIIRHQRBJQ-LSDHHAIUSA-N
MW382.49 g/mol
LogP3.28
Rot. Bonds4

About (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11885311) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11885311
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccs2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(CO)o2)C1
InChIInChI=1S/C21H22N2O3S/c24-13-17-4-3-16(26-17)12-22-9-14-8-15(11-22)19-6-5-18(20-2-1-7-27-20)21(25)23(19)10-14/h1-7,14-15,24H,8-13H2/t14-,15+/m0/s1
InChIKeyBWARSIIRHQRBJQ-LSDHHAIUSA-N
XLogP3.28
TPSA58.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885351
(1R,9S)-5-cyclohexyl-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9420449
(1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7143965
(1R,9R)-11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162908750
11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133799
(1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809485
(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885191
6-oxo-N-propan-2-yl-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 78452202
(1R,9R)-11-(oxan-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163098876
5-(furan-2-yl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133932
(1R,9S)-5-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11941321
(1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990637

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11885311) is (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cccs2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(CO)o2)C1.
What is the InChIKey of (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is BWARSIIRHQRBJQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-13-17-4-3-16(26-17)12-22-9-14-8-15(11-22)19-6-5-18(20-2-1-7-27-20)21(25)23(19)10-14/h1-7,14-15,24H,8-13H2/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 382.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11885311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).