(1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione

C20H21N3O3 — CID 98556111

IUPAC(1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione
SMILESC[C@]12O[C@]1(C)[C@@H]1[C@@H]3C=C[C@](C)(n4c(=O)n(-c5ccccc5)c(=O)n43)[C@]12C
InChIInChI=1S/C20H21N3O3/c1-17-11-10-13(14-18(17,2)20(4)19(14,3)26-20)22-15(24)21(16(25)23(17)22)12-8-6-5-7-9-12/h5-11,13-14H,1-4H3/t13-,14+,17-,18-,19+,20+/m0/s1
InChIKeyQISZJRBZRTYOQY-AFVQWYAQSA-N
MW351.41 g/mol
LogP1.82
Rot. Bonds1

About (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione

(1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione (PubChem CID 98556111) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione
PubChem CID98556111
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione
SMILESC[C@]12O[C@]1(C)[C@@H]1[C@@H]3C=C[C@](C)(n4c(=O)n(-c5ccccc5)c(=O)n43)[C@]12C
InChIInChI=1S/C20H21N3O3/c1-17-11-10-13(14-18(17,2)20(4)19(14,3)26-20)22-15(24)21(16(25)23(17)22)12-8-6-5-7-9-12/h5-11,13-14H,1-4H3/t13-,14+,17-,18-,19+,20+/m0/s1
InChIKeyQISZJRBZRTYOQY-AFVQWYAQSA-N
XLogP1.82
TPSA61.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione?
The IUPAC name of (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione (CID 98556111) is (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione.
What is the SMILES notation for (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione?
The canonical SMILES for (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione is C[C@]12O[C@]1(C)[C@@H]1[C@@H]3C=C[C@](C)(n4c(=O)n(-c5ccccc5)c(=O)n43)[C@]12C.
What is the InChIKey of (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione?
The InChIKey is QISZJRBZRTYOQY-AFVQWYAQSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-17-11-10-13(14-18(17,2)20(4)19(14,3)26-20)22-15(24)21(16(25)23(17)22)12-8-6-5-7-9-12/h5-11,13-14H,1-4H3/t13-,14+,17-,18-,19+,20+/m0/s1.
What are the key properties of (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione?
(1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione has a molecular weight of 351.41 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione is sourced from PubChem (CID 98556111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).