(1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide

C21H17N3O4 — CID 98511356

IUPAC(1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide
SMILESC[C@@]12C(=O)N[C@](c3ccccc3)(c3ccccc31)[C@H]1C(=O)N(C(N)=O)C(=O)[C@@H]12
InChIInChI=1S/C21H17N3O4/c1-20-12-9-5-6-10-13(12)21(23-18(20)27,11-7-3-2-4-8-11)15-14(20)16(25)24(17(15)26)19(22)28/h2-10,14-15H,1H3,(H2,22,28)(H,23,27)/t14-,15-,20-,21-/m1/s1
InChIKeyOMATZYZZDMPOPF-MXKXFIQMSA-N
MW375.38 g/mol
LogP1.01
Rot. Bonds1

About (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide

(1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide (PubChem CID 98511356) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide.

Molecular Properties

Compound Name(1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide
PubChem CID98511356
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide
SMILESC[C@@]12C(=O)N[C@](c3ccccc3)(c3ccccc31)[C@H]1C(=O)N(C(N)=O)C(=O)[C@@H]12
InChIInChI=1S/C21H17N3O4/c1-20-12-9-5-6-10-13(12)21(23-18(20)27,11-7-3-2-4-8-11)15-14(20)16(25)24(17(15)26)19(22)28/h2-10,14-15H,1H3,(H2,22,28)(H,23,27)/t14-,15-,20-,21-/m1/s1
InChIKeyOMATZYZZDMPOPF-MXKXFIQMSA-N
XLogP1.01
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide?
The IUPAC name of (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide (CID 98511356) is (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide.
What is the SMILES notation for (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide?
The canonical SMILES for (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide is C[C@@]12C(=O)N[C@](c3ccccc3)(c3ccccc31)[C@H]1C(=O)N(C(N)=O)C(=O)[C@@H]12.
What is the InChIKey of (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide?
The InChIKey is OMATZYZZDMPOPF-MXKXFIQMSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-20-12-9-5-6-10-13(12)21(23-18(20)27,11-7-3-2-4-8-11)15-14(20)16(25)24(17(15)26)19(22)28/h2-10,14-15H,1H3,(H2,22,28)(H,23,27)/t14-,15-,20-,21-/m1/s1.
What are the key properties of (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide?
(1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,13S)-8-methyl-10,12,15-trioxo-1-phenyl-11,14-diazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-11-carboxamide is sourced from PubChem (CID 98511356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).