20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one

C26H20Cl2N2O — CID 139237578

IUPAC20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
SMILESCCn1c2ccccc2c2c3c(ccc21)NC1=C(C(=O)CC1)C3c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Cl2N2O/c1-2-30-20-6-4-3-5-15(20)24-21(30)11-9-19-26(24)23(14-7-8-16(27)17(28)13-14)25-18(29-19)10-12-22(25)31/h3-9,11,13,23,29H,2,10,12H2,1H3
InChIKeyIWQXTGNCEPLZAG-UHFFFAOYSA-N
MW447.37 g/mol
LogP7.30
Rot. Bonds2

About 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one

20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one (PubChem CID 139237578) has the molecular formula C26H20Cl2N2O and a molecular weight of 447.37 g/mol. Its IUPAC name is 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one.

Molecular Properties

Compound Name20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
PubChem CID139237578
Molecular FormulaC26H20Cl2N2O
Molecular Weight447.37 g/mol
Exact Mass446.10
IUPAC Name20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
SMILESCCn1c2ccccc2c2c3c(ccc21)NC1=C(C(=O)CC1)C3c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Cl2N2O/c1-2-30-20-6-4-3-5-15(20)24-21(30)11-9-19-26(24)23(14-7-8-16(27)17(28)13-14)25-18(29-19)10-12-22(25)31/h3-9,11,13,23,29H,2,10,12H2,1H3
InChIKeyIWQXTGNCEPLZAG-UHFFFAOYSA-N
XLogP7.30
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one with MolForge

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Related Compounds

20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
CID 139237577
13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one
CID 139222565
17-[4-(diethylamino)phenyl]-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
CID 135393838
(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7084292
14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
CID 139222574
2-methoxyethyl (4R)-4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51419651
10-ethyl-14-(4-fluorophenyl)-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
CID 139222581
11-(4-methylphenyl)-7,8,9,11-tetrahydrocyclopenta[b][4,7]phenanthrolin-10-one
CID 71518099
(12S)-12-(3-ethoxy-4-hydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7419120
12-[5-(3,4-dichlorophenyl)furan-2-yl]-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 5001411
(6R)-6-(3,4-dichlorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7500715
16-(3-bromophenyl)-4,5,10-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,7,11(15)-pentaen-14-one
CID 139214968

Frequently Asked Questions

What is the IUPAC name of 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one?
The IUPAC name of 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one (CID 139237578) is 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one.
What is the SMILES notation for 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one?
The canonical SMILES for 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one is CCn1c2ccccc2c2c3c(ccc21)NC1=C(C(=O)CC1)C3c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one?
The InChIKey is IWQXTGNCEPLZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O/c1-2-30-20-6-4-3-5-15(20)24-21(30)11-9-19-26(24)23(14-7-8-16(27)17(28)13-14)25-18(29-19)10-12-22(25)31/h3-9,11,13,23,29H,2,10,12H2,1H3.
What are the key properties of 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one?
20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one has a molecular weight of 447.37 g/mol, XLogP of 7.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one is sourced from PubChem (CID 139237578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).