(7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one

C14H12ClN3O — CID 54105642

IUPAC(7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
SMILESO=C1c2cc(Cl)ccc2-n2cncc2[C@@H]2CCCN12
InChIInChI=1S/C14H12ClN3O/c15-9-3-4-11-10(6-9)14(19)17-5-1-2-12(17)13-7-16-8-18(11)13/h3-4,6-8,12H,1-2,5H2/t12-/m0/s1
InChIKeyNDOISPWMUCMCOW-LBPRGKRZSA-N
MW273.72 g/mol
LogP2.82
Rot. Bonds

About (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one

(7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one (PubChem CID 54105642) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one.

Molecular Properties

Compound Name(7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
PubChem CID54105642
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name(7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
SMILESO=C1c2cc(Cl)ccc2-n2cncc2[C@@H]2CCCN12
InChIInChI=1S/C14H12ClN3O/c15-9-3-4-11-10(6-9)14(19)17-5-1-2-12(17)13-7-16-8-18(11)13/h3-4,6-8,12H,1-2,5H2/t12-/m0/s1
InChIKeyNDOISPWMUCMCOW-LBPRGKRZSA-N
XLogP2.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The IUPAC name of (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one (CID 54105642) is (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one.
What is the SMILES notation for (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The canonical SMILES for (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one is O=C1c2cc(Cl)ccc2-n2cncc2[C@@H]2CCCN12.
What is the InChIKey of (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The InChIKey is NDOISPWMUCMCOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H12ClN3O/c15-9-3-4-11-10(6-9)14(19)17-5-1-2-12(17)13-7-16-8-18(11)13/h3-4,6-8,12H,1-2,5H2/t12-/m0/s1.
What are the key properties of (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
(7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one has a molecular weight of 273.72 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-chloro-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one is sourced from PubChem (CID 54105642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).