3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol

C19H17ClN4O2 — CID 118241200

IUPAC3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol
SMILESCc1nc2cccnc2n2c(-c3cc(OCCCO)ccc3Cl)ncc12
InChIInChI=1S/C19H17ClN4O2/c1-12-17-11-22-18(24(17)19-16(23-12)4-2-7-21-19)14-10-13(5-6-15(14)20)26-9-3-8-25/h2,4-7,10-11,25H,3,8-9H2,1H3
InChIKeyXFTGMPPBEMLIKA-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.67
Rot. Bonds5

About 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol

3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol (PubChem CID 118241200) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol
PubChem CID118241200
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol
SMILESCc1nc2cccnc2n2c(-c3cc(OCCCO)ccc3Cl)ncc12
InChIInChI=1S/C19H17ClN4O2/c1-12-17-11-22-18(24(17)19-16(23-12)4-2-7-21-19)14-10-13(5-6-15(14)20)26-9-3-8-25/h2,4-7,10-11,25H,3,8-9H2,1H3
InChIKeyXFTGMPPBEMLIKA-UHFFFAOYSA-N
XLogP3.67
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol with MolForge

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Related Compounds

2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol
CID 118241208
3-[2-chloro-5-(trifluoromethoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 118241244
7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 142717793
1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine
CID 90030050
N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine
CID 90174758
6-quinolin-7-yloxyhexan-1-ol
CID 107705479
[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]methanol
CID 5090775
3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]oxypropan-1-ol
CID 22477387
3-[3-(4-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]propan-1-ol
CID 117159759
8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 123270888
3-[7-(3-hydroxypropoxy)naphthalen-2-yl]oxypropan-1-ol
CID 118363614
2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole
CID 17002171

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol?
The IUPAC name of 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol (CID 118241200) is 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol is Cc1nc2cccnc2n2c(-c3cc(OCCCO)ccc3Cl)ncc12.
What is the InChIKey of 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol?
The InChIKey is XFTGMPPBEMLIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-17-11-22-18(24(17)19-16(23-12)4-2-7-21-19)14-10-13(5-6-15(14)20)26-9-3-8-25/h2,4-7,10-11,25H,3,8-9H2,1H3.
What are the key properties of 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol?
3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol has a molecular weight of 368.82 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-1-ol is sourced from PubChem (CID 118241200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).