1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione

C25H25ClN2O5 — CID 11669966

IUPAC1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione
SMILESCOc1cc2c(c(OC)c1)C1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl
InChIInChI=1S/C25H25ClN2O5/c1-32-15-12-14-10-11-27-22(21(14)20(13-15)33-2)18-8-5-9-19(24(27)30)28(18)25(31)23(29)16-6-3-4-7-17(16)26/h3-4,6-7,12-13,18-19,22H,5,8-11H2,1-2H3/t18-,19+,22?/m1/s1
InChIKeyYIBHQTIQLGZXPQ-DKPCLATOSA-N
MW468.94 g/mol
LogP3.43
Rot. Bonds4

About 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione

1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione (PubChem CID 11669966) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione
PubChem CID11669966
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Name1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione
SMILESCOc1cc2c(c(OC)c1)C1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl
InChIInChI=1S/C25H25ClN2O5/c1-32-15-12-14-10-11-27-22(21(14)20(13-15)33-2)18-8-5-9-19(24(27)30)28(18)25(31)23(29)16-6-3-4-7-17(16)26/h3-4,6-7,12-13,18-19,22H,5,8-11H2,1-2H3/t18-,19+,22?/m1/s1
InChIKeyYIBHQTIQLGZXPQ-DKPCLATOSA-N
XLogP3.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione with MolForge

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Related Compounds

1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
CID 11612932
1-(4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860365
N-tert-butyl-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-triene-17-carboxamide
CID 10179188
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-[(1S,2R)-1-hydroxy-2-methylcyclohexyl]ethane-1,2-dione
CID 71663319
17-[2-(4-fluorophenyl)-2-oxoethyl]-4,6-dimethoxy-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
CID 142184743
5-benzoyl-16,18-dimethoxy-3,11-diazapentacyclo[9.8.0.02,5.03,9.014,19]nonadeca-14(19),15,17-trien-10-one
CID 142184570
1-(13-oxo-12,18-diazatetracyclo[12.3.1.02,12.03,8]octadeca-3,5,7-trien-18-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21363715
1-[(2S)-5,7-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-3,3-dimethylpentane-1,2-dione
CID 59099971
N-[(3S,11bS)-9,11-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]benzamide
CID 139080385
1-(3,4-dichlorophenyl)-2-(9,11-dimethoxy-1-methyl-3-propyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)ethane-1,2-dione
CID 142184785
(2-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314259
4-[(2,6-dimethylmorpholin-4-yl)sulfanyl-methylamino]-10,12-dimethoxy-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinolin-5-one
CID 142184718

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione?
The IUPAC name of 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione (CID 11669966) is 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione?
The canonical SMILES for 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione is COc1cc2c(c(OC)c1)C1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione?
The InChIKey is YIBHQTIQLGZXPQ-DKPCLATOSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-32-15-12-14-10-11-27-22(21(14)20(13-15)33-2)18-8-5-9-19(24(27)30)28(18)25(31)23(29)16-6-3-4-7-17(16)26/h3-4,6-7,12-13,18-19,22H,5,8-11H2,1-2H3/t18-,19+,22?/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione?
1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione has a molecular weight of 468.94 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]ethane-1,2-dione is sourced from PubChem (CID 11669966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).