17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one

C21H17NO5 — CID 12014003

IUPAC17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one
SMILESCOc1cc2c(cc1OC)-c1c3c(cc4cccc(c14)N(C)C2=O)OCO3
InChIInChI=1S/C21H17NO5/c1-22-14-6-4-5-11-7-17-20(27-10-26-17)19(18(11)14)12-8-15(24-2)16(25-3)9-13(12)21(22)23/h4-9H,10H2,1-3H3
InChIKeyBTOPVUOSOJCDTR-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.84
Rot. Bonds2

About 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one

17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one (PubChem CID 12014003) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one.

Molecular Properties

Compound Name17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one
PubChem CID12014003
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one
SMILESCOc1cc2c(cc1OC)-c1c3c(cc4cccc(c14)N(C)C2=O)OCO3
InChIInChI=1S/C21H17NO5/c1-22-14-6-4-5-11-7-17-20(27-10-26-17)19(18(11)14)12-8-15(24-2)16(25-3)9-13(12)21(22)23/h4-9H,10H2,1-3H3
InChIKeyBTOPVUOSOJCDTR-UHFFFAOYSA-N
XLogP3.84
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-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

10-hydroxy-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
CID 162817781
9-hydroxy-14-methoxy-3,5,10-trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1,6,8,11(19),13(18),14,16-heptaen-12-one
CID 135809749
(11R)-14-methoxy-3,5,10-trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,13(18),14,16-hexaen-9-one
CID 10685335
11-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione
CID 10358682
8-methoxy-1,3-benzodioxin-4-one
CID 141355094
4-methoxy-9-(4-methoxyphenyl)benzo[g][1,3]benzodioxole
CID 51138512
(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]-1,2-dihydroquinazolin-4-one
CID 41328394
7-(2,3-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
CID 14630603
5-(aminomethoxy)-6-methoxy-2-methylisoindole-1,3-dione
CID 166990802
2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2962498
(2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1302513
2-methoxyethyl 4-[4,5-dimethoxy-2-(2-methoxyethoxycarbonyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 15680274

Frequently Asked Questions

What is the IUPAC name of 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one?
The IUPAC name of 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one (CID 12014003) is 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one.
What is the SMILES notation for 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one?
The canonical SMILES for 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one is COc1cc2c(cc1OC)-c1c3c(cc4cccc(c14)N(C)C2=O)OCO3.
What is the InChIKey of 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one?
The InChIKey is BTOPVUOSOJCDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-22-14-6-4-5-11-7-17-20(27-10-26-17)19(18(11)14)12-8-15(24-2)16(25-3)9-13(12)21(22)23/h4-9H,10H2,1-3H3.
What are the key properties of 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one?
17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one has a molecular weight of 363.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dimethoxy-13-methyl-3,5-dioxa-13-azapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,9,11,15,17,19-octaen-14-one is sourced from PubChem (CID 12014003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).