1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one

C15H12ClN5O — CID 11529732

IUPAC1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one
SMILESCCC(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C15H12ClN5O/c1-2-13(22)14-12-6-21-15(17-7-19-21)10-5-9(16)3-4-11(10)20(12)8-18-14/h3-5,7-8H,2,6H2,1H3
InChIKeySUCNRFFYZAMZJS-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.74
Rot. Bonds2

About 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one

1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one (PubChem CID 11529732) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one
PubChem CID11529732
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one
SMILESCCC(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C15H12ClN5O/c1-2-13(22)14-12-6-21-15(17-7-19-21)10-5-9(16)3-4-11(10)20(12)8-18-14/h3-5,7-8H,2,6H2,1H3
InChIKeySUCNRFFYZAMZJS-UHFFFAOYSA-N
XLogP2.74
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one?
The IUPAC name of 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one (CID 11529732) is 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one.
What is the SMILES notation for 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one?
The canonical SMILES for 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one is CCC(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2.
What is the InChIKey of 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one?
The InChIKey is SUCNRFFYZAMZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c1-2-13(22)14-12-6-21-15(17-7-19-21)10-5-9(16)3-4-11(10)20(12)8-18-14/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one?
1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one has a molecular weight of 313.75 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one is sourced from PubChem (CID 11529732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).