N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

C19H15ClN4O2 — CID 22553394

IUPACN-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESO=C(Cn1c(=O)c2cccn2c2cccnc21)NCc1cccc(Cl)c1
InChIInChI=1S/C19H15ClN4O2/c20-14-5-1-4-13(10-14)11-22-17(25)12-24-18-15(6-2-8-21-18)23-9-3-7-16(23)19(24)26/h1-10H,11-12H2,(H,22,25)
InChIKeyBDPJQMLFDOQSNF-UHFFFAOYSA-N
MW366.81 g/mol
LogP2.62
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (PubChem CID 22553394) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
PubChem CID22553394
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESO=C(Cn1c(=O)c2cccn2c2cccnc21)NCc1cccc(Cl)c1
InChIInChI=1S/C19H15ClN4O2/c20-14-5-1-4-13(10-14)11-22-17(25)12-24-18-15(6-2-8-21-18)23-9-3-7-16(23)19(24)26/h1-10H,11-12H2,(H,22,25)
InChIKeyBDPJQMLFDOQSNF-UHFFFAOYSA-N
XLogP2.62
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (CID 22553394) is N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is O=C(Cn1c(=O)c2cccn2c2cccnc21)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The InChIKey is BDPJQMLFDOQSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c20-14-5-1-4-13(10-14)11-22-17(25)12-24-18-15(6-2-8-21-18)23-9-3-7-16(23)19(24)26/h1-10H,11-12H2,(H,22,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide has a molecular weight of 366.81 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is sourced from PubChem (CID 22553394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).