N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide

C22H25NO6 — CID 5203914

IUPACN-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1C(N(C)C=O)CC2
InChIInChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(25)18(26-2)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3
InChIKeyYDDHRDUVACCOFZ-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.82
Rot. Bonds6

About N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide

N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide (PubChem CID 5203914) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide.

Molecular Properties

Compound NameN-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
PubChem CID5203914
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC NameN-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1C(N(C)C=O)CC2
InChIInChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(25)18(26-2)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3
InChIKeyYDDHRDUVACCOFZ-UHFFFAOYSA-N
XLogP2.82
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide 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

5,13,14,15-tetramethoxy-N,N-dimethyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-amine
CID 632120
7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 632895
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one
CID 11677202
2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide
CID 4244902
(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14832010
(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 162851607
10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4587108
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
CID 59843659
CID 59843659
(8R)-5,13,14,15-tetramethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-ol
CID 24754568
1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde
CID 46838923
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide?
The IUPAC name of N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide (CID 5203914) is N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide.
What is the SMILES notation for N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide?
The canonical SMILES for N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide is COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1C(N(C)C=O)CC2.
What is the InChIKey of N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide?
The InChIKey is YDDHRDUVACCOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(25)18(26-2)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3.
What are the key properties of N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide?
N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide has a molecular weight of 399.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide is sourced from PubChem (CID 5203914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).