16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one

C18H16ClN3O2 — CID 177154640

IUPAC16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
SMILESCCC1c2nc3ccc(Cl)cc3n2-c2c(O)cccc2C(=O)N1C
InChIInChI=1S/C18H16ClN3O2/c1-3-13-17-20-12-8-7-10(19)9-14(12)22(17)16-11(18(24)21(13)2)5-4-6-15(16)23/h4-9,13,23H,3H2,1-2H3
InChIKeyPZYDCZIUHLRMOO-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.92
Rot. Bonds1

About 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one

16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one (PubChem CID 177154640) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one.

Molecular Properties

Compound Name16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
PubChem CID177154640
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
SMILESCCC1c2nc3ccc(Cl)cc3n2-c2c(O)cccc2C(=O)N1C
InChIInChI=1S/C18H16ClN3O2/c1-3-13-17-20-12-8-7-10(19)9-14(12)22(17)16-11(18(24)21(13)2)5-4-6-15(16)23/h4-9,13,23H,3H2,1-2H3
InChIKeyPZYDCZIUHLRMOO-UHFFFAOYSA-N
XLogP3.92
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one?
The IUPAC name of 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one (CID 177154640) is 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one.
What is the SMILES notation for 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one?
The canonical SMILES for 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one is CCC1c2nc3ccc(Cl)cc3n2-c2c(O)cccc2C(=O)N1C.
What is the InChIKey of 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one?
The InChIKey is PZYDCZIUHLRMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-3-13-17-20-12-8-7-10(19)9-14(12)22(17)16-11(18(24)21(13)2)5-4-6-15(16)23/h4-9,13,23H,3H2,1-2H3.
What are the key properties of 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one?
16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one has a molecular weight of 341.80 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one is sourced from PubChem (CID 177154640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).