(3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione

C22H23N3O3 — CID 100934439

IUPAC(3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
SMILESCC(C)C1CC(=O)C2(C)[C@@H]3C4C=CC(n5c(=O)n(-c6ccccc6)c(=O)n54)C132
InChIInChI=1S/C22H23N3O3/c1-12(2)14-11-17(26)21(3)18-15-9-10-16(22(14,18)21)25-20(28)23(19(27)24(15)25)13-7-5-4-6-8-13/h4-10,12,14-16,18H,11H2,1-3H3/t14?,15?,16?,18-,21?,22?/m0/s1
InChIKeyGRQLPQBVTLKYMJ-DDETVRHLSA-N
MW377.44 g/mol
LogP2.33
Rot. Bonds2

About (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione

(3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione (PubChem CID 100934439) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione.

Molecular Properties

Compound Name(3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
PubChem CID100934439
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
SMILESCC(C)C1CC(=O)C2(C)[C@@H]3C4C=CC(n5c(=O)n(-c6ccccc6)c(=O)n54)C132
InChIInChI=1S/C22H23N3O3/c1-12(2)14-11-17(26)21(3)18-15-9-10-16(22(14,18)21)25-20(28)23(19(27)24(15)25)13-7-5-4-6-8-13/h4-10,12,14-16,18H,11H2,1-3H3/t14?,15?,16?,18-,21?,22?/m0/s1
InChIKeyGRQLPQBVTLKYMJ-DDETVRHLSA-N
XLogP2.33
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,6R,7S,8R)-6-methyl-11-phenyl-3-prop-2-enyl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
CID 11090110
(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557215
(1S,7S,8S,11R)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557212
[(1S)-1-phenylethyl] (3S,6R,7R)-3-methyl-5,10,12-trioxo-11-phenyl-4-oxa-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-6-carboxylate
CID 100934345
(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
CID 119079357
10-methyl-4-phenyl-8,9-bis(trideuteriomethyl)-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90487313
(1S,7R,8R,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-8-carbonitrile
CID 94037201
(1S,7S,8S,11S)-9,10-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98164309
(1S,7S,8R,9S,10R,11R)-9,10-dibromo-8-fluoro-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98556041
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
(1R,10S)-10-methyl-11-methylidene-4-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 138968894

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
The IUPAC name of (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione (CID 100934439) is (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione.
What is the SMILES notation for (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
The canonical SMILES for (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione is CC(C)C1CC(=O)C2(C)[C@@H]3C4C=CC(n5c(=O)n(-c6ccccc6)c(=O)n54)C132.
What is the InChIKey of (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
The InChIKey is GRQLPQBVTLKYMJ-DDETVRHLSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-12(2)14-11-17(26)21(3)18-15-9-10-16(22(14,18)21)25-20(28)23(19(27)24(15)25)13-7-5-4-6-8-13/h4-10,12,14-16,18H,11H2,1-3H3/t14?,15?,16?,18-,21?,22?/m0/s1.
What are the key properties of (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione?
(3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione has a molecular weight of 377.44 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione is sourced from PubChem (CID 100934439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).