(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

C23H30N2O3 — CID 9420449

IUPAC(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
SMILESO=c1c(C2CCCCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(CO)o2)C1
InChIInChI=1S/C23H30N2O3/c26-15-20-7-6-19(28-20)14-24-11-16-10-18(13-24)22-9-8-21(23(27)25(22)12-16)17-4-2-1-3-5-17/h6-9,16-18,26H,1-5,10-15H2/t16-,18+/m0/s1
InChIKeyCHHZYSAKMRQNTM-FUHWJXTLSA-N
MW382.50 g/mol
LogP3.60
Rot. Bonds4

About (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

(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 (PubChem CID 9420449) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9420449
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(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
SMILESO=c1c(C2CCCCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(CO)o2)C1
InChIInChI=1S/C23H30N2O3/c26-15-20-7-6-19(28-20)14-24-11-16-10-18(13-24)22-9-8-21(23(27)25(22)12-16)17-4-2-1-3-5-17/h6-9,16-18,26H,1-5,10-15H2/t16-,18+/m0/s1
InChIKeyCHHZYSAKMRQNTM-FUHWJXTLSA-N
XLogP3.60
TPSA58.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162920663
11-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454156
(1S,9S)-3-(4-chlorophenyl)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162915206
methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride
CID 138987230
(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298
(1R,9S)-11-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154808800
[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)furan-2-yl]methanol
CID 115882999
(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7673874
5-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133778
(1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172661531

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1c(C2CCCCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(CO)o2)C1.
What is the InChIKey of (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?
The InChIKey is CHHZYSAKMRQNTM-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H30N2O3/c26-15-20-7-6-19(28-20)14-24-11-16-10-18(13-24)22-9-8-21(23(27)25(22)12-16)17-4-2-1-3-5-17/h6-9,16-18,26H,1-5,10-15H2/t16-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9420449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).