(1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione

C20H15N3O2 — CID 124788663

IUPAC(1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]16C=CC=C[C@]56[C@@H]2[C@@H]43
InChIInChI=1S/C20H15N3O2/c24-17-21(10-6-2-1-3-7-10)18(25)23-16-13-11-12(13)15(22(17)23)19-8-4-5-9-20(16,19)14(11)19/h1-9,11-16H/t11?,12-,13-,14?,15-,16-,19-,20+/m0/s1
InChIKeyBPXCBGYWWVEAFS-NXKXWLHOSA-N
MW329.36 g/mol
LogP1.51
Rot. Bonds1

About (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione

(1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione (PubChem CID 124788663) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione.

Molecular Properties

Compound Name(1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione
PubChem CID124788663
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name(1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]16C=CC=C[C@]56[C@@H]2[C@@H]43
InChIInChI=1S/C20H15N3O2/c24-17-21(10-6-2-1-3-7-10)18(25)23-16-13-11-12(13)15(22(17)23)19-8-4-5-9-20(16,19)14(11)19/h1-9,11-16H/t11?,12-,13-,14?,15-,16-,19-,20+/m0/s1
InChIKeyBPXCBGYWWVEAFS-NXKXWLHOSA-N
XLogP1.51
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione?
The IUPAC name of (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione (CID 124788663) is (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione.
What is the SMILES notation for (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione?
The canonical SMILES for (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione is O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]16C=CC=C[C@]56[C@@H]2[C@@H]43.
What is the InChIKey of (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione?
The InChIKey is BPXCBGYWWVEAFS-NXKXWLHOSA-N. The full InChI is InChI=1S/C20H15N3O2/c24-17-21(10-6-2-1-3-7-10)18(25)23-16-13-11-12(13)15(22(17)23)19-8-4-5-9-20(16,19)14(11)19/h1-9,11-16H/t11?,12-,13-,14?,15-,16-,19-,20+/m0/s1.
What are the key properties of (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione?
(1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione has a molecular weight of 329.36 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione is sourced from PubChem (CID 124788663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).