3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C21H21ClN4O3 — CID 110173744

IUPAC3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCCCOc1ccc(Cl)c(-c2nc(C)c3c(=O)[nH]c4ccc(OC)nc4n23)c1
InChIInChI=1S/C21H21ClN4O3/c1-4-5-10-29-13-6-7-15(22)14(11-13)19-23-12(2)18-21(27)24-16-8-9-17(28-3)25-20(16)26(18)19/h6-9,11H,4-5,10H2,1-3H3,(H,24,27)
InChIKeyAZAXGNBTAXEXAV-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.39
Rot. Bonds6

About 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110173744) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID110173744
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCCCOc1ccc(Cl)c(-c2nc(C)c3c(=O)[nH]c4ccc(OC)nc4n23)c1
InChIInChI=1S/C21H21ClN4O3/c1-4-5-10-29-13-6-7-15(22)14(11-13)19-23-12(2)18-21(27)24-16-8-9-17(28-3)25-20(16)26(18)19/h6-9,11H,4-5,10H2,1-3H3,(H,24,27)
InChIKeyAZAXGNBTAXEXAV-UHFFFAOYSA-N
XLogP4.39
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Related Compounds

3-(2,5-dichlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 42629826
3-[2-fluoro-5-(3-(18F)fluoropropoxy)phenyl]-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 86298450
3-(2-chloro-5-fluorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648584
7-chloro-3-hexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 110173657
1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine
CID 90030050
3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629470
7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 142717793
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587273
1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
CID 140825004
1-chloro-2-ethyl-4-[3-(4-methoxyphenoxy)propoxy]benzene
CID 30135289
2-octadecoxytetracene-5,12-dione
CID 19812763
3-hydroxy-4-methoxy-7-octoxy-1H-quinolin-2-one
CID 139717151

Frequently Asked Questions

What is the IUPAC name of 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110173744) is 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CCCCOc1ccc(Cl)c(-c2nc(C)c3c(=O)[nH]c4ccc(OC)nc4n23)c1.
What is the InChIKey of 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is AZAXGNBTAXEXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-4-5-10-29-13-6-7-15(22)14(11-13)19-23-12(2)18-21(27)24-16-8-9-17(28-3)25-20(16)26(18)19/h6-9,11H,4-5,10H2,1-3H3,(H,24,27).
What are the key properties of 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 412.88 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butoxy-2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110173744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).