(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

C23H23ClN2O3 — CID 162915206

IUPAC(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
SMILESO=c1ccc(-c2ccc(Cl)cc2)c2n1C[C@H]1C[C@H]2CN(Cc2ccc(CO)o2)C1
InChIInChI=1S/C23H23ClN2O3/c24-18-3-1-16(2-4-18)21-7-8-22(28)26-11-15-9-17(23(21)26)12-25(10-15)13-19-5-6-20(14-27)29-19/h1-8,15,17,27H,9-14H2/t15-,17-/m0/s1
InChIKeyAMMWOZJLFSWODK-RDJZCZTQSA-N
MW410.90 g/mol
LogP3.87
Rot. Bonds4

About (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

(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 (PubChem CID 162915206) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162915206
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name(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
SMILESO=c1ccc(-c2ccc(Cl)cc2)c2n1C[C@H]1C[C@H]2CN(Cc2ccc(CO)o2)C1
InChIInChI=1S/C23H23ClN2O3/c24-18-3-1-16(2-4-18)21-7-8-22(28)26-11-15-9-17(23(21)26)12-25(10-15)13-19-5-6-20(14-27)29-19/h1-8,15,17,27H,9-14H2/t15-,17-/m0/s1
InChIKeyAMMWOZJLFSWODK-RDJZCZTQSA-N
XLogP3.87
TPSA58.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
(1R,9R)-3-(4-chlorophenyl)-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7144139
N-[4-(11-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl)phenyl]acetamide
CID 78524324
(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809735
(1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144250
(1R,9S)-3-(4-chlorophenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144124
N-[4-[11-(4-chlorophenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
CID 78524923
(1R,9R)-3-(4-chlorophenyl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807885
(1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7686475
(1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162983176
(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-cyclohexyl-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9420449

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1ccc(-c2ccc(Cl)cc2)c2n1C[C@H]1C[C@H]2CN(Cc2ccc(CO)o2)C1.
What is the InChIKey of (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?
The InChIKey is AMMWOZJLFSWODK-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c24-18-3-1-16(2-4-18)21-7-8-22(28)26-11-15-9-17(23(21)26)12-25(10-15)13-19-5-6-20(14-27)29-19/h1-8,15,17,27H,9-14H2/t15-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.90 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).