(1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H24N2O3 — CID 30850429

IUPAC(1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C24H24N2O3/c27-23-6-2-5-21-19-7-15(12-26(21)23)11-25(14-19)13-18-10-24(28)29-22-9-17-4-1-3-16(17)8-20(18)22/h2,5-6,8-10,15,19H,1,3-4,7,11-14H2/t15-,19+/m1/s1
InChIKeyORMVGDXWHFURNS-BEFAXECRSA-N
MW388.47 g/mol
LogP3.06
Rot. Bonds2

About (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 30850429) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID30850429
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C24H24N2O3/c27-23-6-2-5-21-19-7-15(12-26(21)23)11-25(14-19)13-18-10-24(28)29-22-9-17-4-1-3-16(17)8-20(18)22/h2,5-6,8-10,15,19H,1,3-4,7,11-14H2/t15-,19+/m1/s1
InChIKeyORMVGDXWHFURNS-BEFAXECRSA-N
XLogP3.06
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(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-[(2-oxo-6-propan-2-ylchromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982689
(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
(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
4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 942179
4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 3700815
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
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-2-oxo-4-propylchromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429190
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]isoindole-1,3-dione
CID 4825946
(1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162980635

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 30850429) is (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2cc3c(cc2o1)CCC3.
What is the InChIKey of (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ORMVGDXWHFURNS-BEFAXECRSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-23-6-2-5-21-19-7-15(12-26(21)23)11-25(14-19)13-18-10-24(28)29-22-9-17-4-1-3-16(17)8-20(18)22/h2,5-6,8-10,15,19H,1,3-4,7,11-14H2/t15-,19+/m1/s1.
What are the key properties of (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 388.47 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 30850429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).