11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C16H16ClN5O — CID 50748770

IUPAC11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1c(Cl)cccc1NCc1nc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C16H16ClN5O/c1-9-11(17)5-3-6-12(9)18-8-14-20-16-19-13-7-2-4-10(13)15(23)22(16)21-14/h3,5-6,18H,2,4,7-8H2,1H3,(H,19,20,21)
InChIKeyIMZXVDSNMIJWAM-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.48
Rot. Bonds3

About 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 50748770) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID50748770
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1c(Cl)cccc1NCc1nc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C16H16ClN5O/c1-9-11(17)5-3-6-12(9)18-8-14-20-16-19-13-7-2-4-10(13)15(23)22(16)21-14/h3,5-6,18H,2,4,7-8H2,1H3,(H,19,20,21)
InChIKeyIMZXVDSNMIJWAM-UHFFFAOYSA-N
XLogP2.48
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 50748770) is 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is Cc1c(Cl)cccc1NCc1nc2nc3c(c(=O)n2[nH]1)CCC3.
What is the InChIKey of 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is IMZXVDSNMIJWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-9-11(17)5-3-6-12(9)18-8-14-20-16-19-13-7-2-4-10(13)15(23)22(16)21-14/h3,5-6,18H,2,4,7-8H2,1H3,(H,19,20,21).
What are the key properties of 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 329.79 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-chloro-2-methylanilino)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 50748770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).