(7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one

C20H17ClN6O2 — CID 22876625

IUPAC(7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
SMILESC#CCNCc1noc(-c2ncn3c2[C@@H]2CCCN2C(=O)c2c(Cl)cccc2-3)n1
InChIInChI=1S/C20H17ClN6O2/c1-2-8-22-10-15-24-19(29-25-15)17-18-14-7-4-9-26(14)20(28)16-12(21)5-3-6-13(16)27(18)11-23-17/h1,3,5-6,11,14,22H,4,7-10H2/t14-/m0/s1
InChIKeyIZMJLDLFXDAYML-AWEZNQCLSA-N
MW408.85 g/mol
LogP2.59
Rot. Bonds4

About (7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one

(7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one (PubChem CID 22876625) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is (7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-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)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
PubChem CID22876625
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name(7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
SMILESC#CCNCc1noc(-c2ncn3c2[C@@H]2CCCN2C(=O)c2c(Cl)cccc2-3)n1
InChIInChI=1S/C20H17ClN6O2/c1-2-8-22-10-15-24-19(29-25-15)17-18-14-7-4-9-26(14)20(28)16-12(21)5-3-6-13(16)27(18)11-23-17/h1,3,5-6,11,14,22H,4,7-10H2/t14-/m0/s1
InChIKeyIZMJLDLFXDAYML-AWEZNQCLSA-N
XLogP2.59
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-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)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one (CID 22876625) is (7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-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)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-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)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one is C#CCNCc1noc(-c2ncn3c2[C@@H]2CCCN2C(=O)c2c(Cl)cccc2-3)n1.
What is the InChIKey of (7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
The InChIKey is IZMJLDLFXDAYML-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c1-2-8-22-10-15-24-19(29-25-15)17-18-14-7-4-9-26(14)20(28)16-12(21)5-3-6-13(16)27(18)11-23-17/h1,3,5-6,11,14,22H,4,7-10H2/t14-/m0/s1.
What are the key properties of (7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one?
(7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-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 408.85 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-chloro-5-[3-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-5-yl]-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 22876625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).