3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C22H22N2O4 — CID 71753425

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc2c(c1)OCCCO2)CC3
InChIInChI=1S/C22H22N2O4/c1-26-15-4-5-18-16(12-15)17-13-24(8-7-19(17)23-18)22(25)14-3-6-20-21(11-14)28-10-2-9-27-20/h3-6,11-12,23H,2,7-10,13H2,1H3
InChIKeyWFBDTBOSSMRWDU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.54
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 71753425) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID71753425
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc2c(c1)OCCCO2)CC3
InChIInChI=1S/C22H22N2O4/c1-26-15-4-5-18-16(12-15)17-13-24(8-7-19(17)23-18)22(25)14-3-6-20-21(11-14)28-10-2-9-27-20/h3-6,11-12,23H,2,7-10,13H2,1H3
InChIKeyWFBDTBOSSMRWDU-UHFFFAOYSA-N
XLogP3.54
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 113090206
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46969560
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46970719
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 157058361
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
CID 42506820
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 113090192
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 71753425) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc2c(c1)OCCCO2)CC3.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is WFBDTBOSSMRWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-26-15-4-5-18-16(12-15)17-13-24(8-7-19(17)23-18)22(25)14-3-6-20-21(11-14)28-10-2-9-27-20/h3-6,11-12,23H,2,7-10,13H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 71753425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).