11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H23ClN2O4 — CID 135637983

IUPAC11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(C)c2cc(Cl)c(O)c(CN3CC4CC(C3)c3cccc(=O)n3C4)c2oc1=O
InChIInChI=1S/C23H23ClN2O4/c1-12-13(2)23(29)30-22-16(12)7-18(24)21(28)17(22)11-25-8-14-6-15(10-25)19-4-3-5-20(27)26(19)9-14/h3-5,7,14-15,28H,6,8-11H2,1-2H3
InChIKeyLNTKCLKRFQQGDY-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.55
Rot. Bonds2

About 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 135637983) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID135637983
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(C)c2cc(Cl)c(O)c(CN3CC4CC(C3)c3cccc(=O)n3C4)c2oc1=O
InChIInChI=1S/C23H23ClN2O4/c1-12-13(2)23(29)30-22-16(12)7-18(24)21(28)17(22)11-25-8-14-6-15(10-25)19-4-3-5-20(27)26(19)9-14/h3-5,7,14-15,28H,6,8-11H2,1-2H3
InChIKeyLNTKCLKRFQQGDY-UHFFFAOYSA-N
XLogP3.55
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-[(6-chloro-4-ethyl-7-hydroxy-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162890772
(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42234373
(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42648621
(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
(1S,9R)-11-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429190
(1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353805
(1R,9R)-11-[(5-chloro-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454125
11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3521824
(9R)-11-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664843
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1S,9R)-11-[(7-hydroxy-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754530
(1R,9S)-11-[(6,8-dimethyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 43842381

Frequently Asked Questions

What is the IUPAC name of 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 135637983) is 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1c(C)c2cc(Cl)c(O)c(CN3CC4CC(C3)c3cccc(=O)n3C4)c2oc1=O.
What is the InChIKey of 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LNTKCLKRFQQGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-12-13(2)23(29)30-22-16(12)7-18(24)21(28)17(22)11-25-8-14-6-15(10-25)19-4-3-5-20(27)26(19)9-14/h3-5,7,14-15,28H,6,8-11H2,1-2H3.
What are the key properties of 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 426.90 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 135637983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).