(11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione

C22H21N3O3S — CID 10811372

IUPAC(11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
SMILESCOc1cccc(C[C@@H]2C(=O)N3CCS[C@@]3(C)c3nc4ccccc4c(=O)n32)c1
InChIInChI=1S/C22H21N3O3S/c1-22-21-23-17-9-4-3-8-16(17)19(26)25(21)18(20(27)24(22)10-11-29-22)13-14-6-5-7-15(12-14)28-2/h3-9,12,18H,10-11,13H2,1-2H3/t18-,22+/m1/s1
InChIKeySNMGAWUUZUBZEV-GCJKJVERSA-N
MW407.50 g/mol
LogP2.95
Rot. Bonds3

About (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione

(11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione (PubChem CID 10811372) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione.

Molecular Properties

Compound Name(11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
PubChem CID10811372
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
SMILESCOc1cccc(C[C@@H]2C(=O)N3CCS[C@@]3(C)c3nc4ccccc4c(=O)n32)c1
InChIInChI=1S/C22H21N3O3S/c1-22-21-23-17-9-4-3-8-16(17)19(26)25(21)18(20(27)24(22)10-11-29-22)13-14-6-5-7-15(12-14)28-2/h3-9,12,18H,10-11,13H2,1-2H3/t18-,22+/m1/s1
InChIKeySNMGAWUUZUBZEV-GCJKJVERSA-N
XLogP2.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione with MolForge

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Related Compounds

(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
CID 10835722
3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
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3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
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3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
3-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
CID 141129820
(1S,2S)-1-(4-methoxyphenyl)-2-methyl-1,2-dihydroazeto[2,1-b]quinazolin-8-one
CID 100923623
(3S)-1-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]pyrrolidine-2,5-dione
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2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-[2-[(3-methoxyphenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551873
(1R,4S)-2-benzyl-1-(naphthalen-2-ylmethyl)-4-propan-2-yl-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 100927225
2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
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CID 714917

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione?
The IUPAC name of (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione (CID 10811372) is (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione.
What is the SMILES notation for (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione?
The canonical SMILES for (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione is COc1cccc(C[C@@H]2C(=O)N3CCS[C@@]3(C)c3nc4ccccc4c(=O)n32)c1.
What is the InChIKey of (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione?
The InChIKey is SNMGAWUUZUBZEV-GCJKJVERSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-22-21-23-17-9-4-3-8-16(17)19(26)25(21)18(20(27)24(22)10-11-29-22)13-14-6-5-7-15(12-14)28-2/h3-9,12,18H,10-11,13H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione?
(11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione has a molecular weight of 407.50 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-17-[(3-methoxyphenyl)methyl]-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione is sourced from PubChem (CID 10811372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).