7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine

C21H25NO5 — CID 134844984

IUPAC7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
SMILESCOc1cc(C2CN(C)CCc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C21H25NO5/c1-22-6-5-13-7-17-18(27-12-26-17)10-15(13)16(11-22)14-8-19(23-2)21(25-4)20(9-14)24-3/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyOLFIWGJLRHNDTI-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.06
Rot. Bonds4

About 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine

7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine (PubChem CID 134844984) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
PubChem CID134844984
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
SMILESCOc1cc(C2CN(C)CCc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C21H25NO5/c1-22-6-5-13-7-17-18(27-12-26-17)10-15(13)16(11-22)14-8-19(23-2)21(25-4)20(9-14)24-3/h7-10,16H,5-6,11-12H2,1-4H3
InChIKeyOLFIWGJLRHNDTI-UHFFFAOYSA-N
XLogP3.06
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine with MolForge

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Related Compounds

5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12786880
7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 14547195
8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 46918853
(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 11279643
(5S,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzothiolo[5,6-f][1,3]benzodioxole
CID 90672205
7,8-dimethoxy-3,9-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 20529935
(5R,5aS,6R,8aR)-6-methoxy-5-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxole
CID 154706886
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
CID 71110289

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine?
The IUPAC name of 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine (CID 134844984) is 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine.
What is the SMILES notation for 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine?
The canonical SMILES for 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine is COc1cc(C2CN(C)CCc3cc4c(cc32)OCO4)cc(OC)c1OC.
What is the InChIKey of 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine?
The InChIKey is OLFIWGJLRHNDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-22-6-5-13-7-17-18(27-12-26-17)10-15(13)16(11-22)14-8-19(23-2)21(25-4)20(9-14)24-3/h7-10,16H,5-6,11-12H2,1-4H3.
What are the key properties of 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine?
7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine has a molecular weight of 371.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine is sourced from PubChem (CID 134844984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).