9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one

C14H14ClN5O — CID 95802878

IUPAC9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one
SMILESCCn1nc2n(c1=O)-c1cc(Cl)ccc1C1=NCCCN12
InChIInChI=1S/C14H14ClN5O/c1-2-19-14(21)20-11-8-9(15)4-5-10(11)12-16-6-3-7-18(12)13(20)17-19/h4-5,8H,2-3,6-7H2,1H3
InChIKeyMYHHJVBYHLOUKA-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.68
Rot. Bonds1

About 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one

9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one (PubChem CID 95802878) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one.

Molecular Properties

Compound Name9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one
PubChem CID95802878
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one
SMILESCCn1nc2n(c1=O)-c1cc(Cl)ccc1C1=NCCCN12
InChIInChI=1S/C14H14ClN5O/c1-2-19-14(21)20-11-8-9(15)4-5-10(11)12-16-6-3-7-18(12)13(20)17-19/h4-5,8H,2-3,6-7H2,1H3
InChIKeyMYHHJVBYHLOUKA-UHFFFAOYSA-N
XLogP1.68
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one?
The IUPAC name of 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one (CID 95802878) is 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one.
What is the SMILES notation for 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one?
The canonical SMILES for 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one is CCn1nc2n(c1=O)-c1cc(Cl)ccc1C1=NCCCN12.
What is the InChIKey of 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one?
The InChIKey is MYHHJVBYHLOUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-2-19-14(21)20-11-8-9(15)4-5-10(11)12-16-6-3-7-18(12)13(20)17-19/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one?
9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one has a molecular weight of 303.75 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-ethyl-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7(12),8,10,13-pentaen-5-one is sourced from PubChem (CID 95802878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).