7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

C25H21ClN4O3 — CID 5102347

IUPAC7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCOc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccc(Cl)cc5)cnn34)C(=O)N1CC2
InChIInChI=1S/C25H21ClN4O3/c1-32-22-9-15-7-8-29-20(17(15)10-23(22)33-2)11-21-19(25(29)31)12-27-24-18(13-28-30(21)24)14-3-5-16(26)6-4-14/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3
InChIKeyKHOWTHBAFIFZKN-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.36
Rot. Bonds3

About 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (PubChem CID 5102347) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
PubChem CID5102347
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCOc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccc(Cl)cc5)cnn34)C(=O)N1CC2
InChIInChI=1S/C25H21ClN4O3/c1-32-22-9-15-7-8-29-20(17(15)10-23(22)33-2)11-21-19(25(29)31)12-27-24-18(13-28-30(21)24)14-3-5-16(26)6-4-14/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3
InChIKeyKHOWTHBAFIFZKN-UHFFFAOYSA-N
XLogP4.36
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one with MolForge

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Related Compounds

3-[2-(4-chlorophenyl)-5,7-dimethyl-6-pyrazolo[1,5-a]pyrimidinyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 15945552
CFTR activator 1
CID 163264127
11,12-dimethoxy-3-(3-thienyl)-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one
CID 4364116
11-(3-chlorophenyl)-2,3-dimethoxy-5,11,12,12a-tetrahydropyrazolo[3',4':4,5]pyrido[2,1-a]isoquinolin-8(6H)-one
CID 4680057
3-(3,4-diethoxyphenyl)-2-methyl-7-phenyl-N-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 16026330
4-chloro-N-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46883839
8-(3,4-dimethoxyphenyl)-2-methyl-3-phenyl-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one
CID 4887270
N-(3-chloro-2-methylphenyl)-3-(3,4-diethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 16026296
N-butyl-3-(3,4-diethoxyphenyl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 16026334
3-(4-fluorophenyl)-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one
CID 5123360
N-(4-chlorobenzyl)-3-(3,4-diethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 16026288
N-[2-(4-chlorophenyl)ethyl]-3-(3,4-diethoxyphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 16026290

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The IUPAC name of 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (CID 5102347) is 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.
What is the SMILES notation for 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The canonical SMILES for 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is COc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccc(Cl)cc5)cnn34)C(=O)N1CC2.
What is the InChIKey of 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The InChIKey is KHOWTHBAFIFZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-32-22-9-15-7-8-29-20(17(15)10-23(22)33-2)11-21-19(25(29)31)12-27-24-18(13-28-30(21)24)14-3-5-16(26)6-4-14/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one has a molecular weight of 460.92 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is sourced from PubChem (CID 5102347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).