11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C18H20ClN5O — CID 118956567

IUPAC11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCCCn1ncc2c(=O)n3c(nc21)CN(Cc1cccc(Cl)c1)CC3
InChIInChI=1S/C18H20ClN5O/c1-2-6-24-17-15(10-20-24)18(25)23-8-7-22(12-16(23)21-17)11-13-4-3-5-14(19)9-13/h3-5,9-10H,2,6-8,11-12H2,1H3
InChIKeyGYSNRIYEZSYTNV-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.67
Rot. Bonds4

About 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 118956567) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID118956567
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCCCn1ncc2c(=O)n3c(nc21)CN(Cc1cccc(Cl)c1)CC3
InChIInChI=1S/C18H20ClN5O/c1-2-6-24-17-15(10-20-24)18(25)23-8-7-22(12-16(23)21-17)11-13-4-3-5-14(19)9-13/h3-5,9-10H,2,6-8,11-12H2,1H3
InChIKeyGYSNRIYEZSYTNV-UHFFFAOYSA-N
XLogP2.67
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 118956567) is 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is CCCn1ncc2c(=O)n3c(nc21)CN(Cc1cccc(Cl)c1)CC3.
What is the InChIKey of 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is GYSNRIYEZSYTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-2-6-24-17-15(10-20-24)18(25)23-8-7-22(12-16(23)21-17)11-13-4-3-5-14(19)9-13/h3-5,9-10H,2,6-8,11-12H2,1H3.
What are the key properties of 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 357.85 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 118956567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).