(1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone

C22H16N4O4 — CID 44569559

IUPAC(1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone
SMILESC[C@@]12NC(=O)[C@H]([C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)n1c2nc2ccccc2c1=O
InChIInChI=1S/C22H16N4O4/c1-22-15-14(19(29)25(20(15)30)11-7-3-2-4-8-11)16(17(27)24-22)26-18(28)12-9-5-6-10-13(12)23-21(22)26/h2-10,14-16H,1H3,(H,24,27)/t14-,15-,16-,22+/m0/s1
InChIKeyLCFDOKKMAKVAMZ-FENNVDPPSA-N
MW400.39 g/mol
LogP1.10
Rot. Bonds1

About (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone

(1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone (PubChem CID 44569559) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone.

Molecular Properties

Compound Name(1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone
PubChem CID44569559
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name(1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone
SMILESC[C@@]12NC(=O)[C@H]([C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)n1c2nc2ccccc2c1=O
InChIInChI=1S/C22H16N4O4/c1-22-15-14(19(29)25(20(15)30)11-7-3-2-4-8-11)16(17(27)24-22)26-18(28)12-9-5-6-10-13(12)23-21(22)26/h2-10,14-16H,1H3,(H,24,27)/t14-,15-,16-,22+/m0/s1
InChIKeyLCFDOKKMAKVAMZ-FENNVDPPSA-N
XLogP1.10
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone?
The IUPAC name of (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone (CID 44569559) is (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone.
What is the SMILES notation for (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone?
The canonical SMILES for (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone is C[C@@]12NC(=O)[C@H]([C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)n1c2nc2ccccc2c1=O.
What is the InChIKey of (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone?
The InChIKey is LCFDOKKMAKVAMZ-FENNVDPPSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-22-15-14(19(29)25(20(15)30)11-7-3-2-4-8-11)16(17(27)24-22)26-18(28)12-9-5-6-10-13(12)23-21(22)26/h2-10,14-16H,1H3,(H,24,27)/t14-,15-,16-,22+/m0/s1.
What are the key properties of (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone?
(1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone has a molecular weight of 400.39 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13R,17S)-12-methyl-15-phenyl-2,10,15,19-tetrazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10-tetraene-3,14,16,18-tetrone is sourced from PubChem (CID 44569559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).