13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C20H16ClN3O4 — CID 100749823

IUPAC13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C20H16ClN3O4/c21-12-5-6-18-22-14-7-8-23(10-13(14)19(25)24(18)9-12)20(26)17-11-27-15-3-1-2-4-16(15)28-17/h1-6,9,17H,7-8,10-11H2/t17-/m0/s1
InChIKeyHLMUYYTZBWISFY-KRWDZBQOSA-N
MW397.82 g/mol
LogP2.07
Rot. Bonds1

About 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 100749823) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID100749823
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C20H16ClN3O4/c21-12-5-6-18-22-14-7-8-23(10-13(14)19(25)24(18)9-12)20(26)17-11-27-15-3-1-2-4-16(15)28-17/h1-6,9,17H,7-8,10-11H2/t17-/m0/s1
InChIKeyHLMUYYTZBWISFY-KRWDZBQOSA-N
XLogP2.07
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Related Compounds

12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98395470
[4-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42650128
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 108726093
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 29029650
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one
CID 62898935
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 9367861
[4-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 42234875
[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 170947479
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992

Frequently Asked Questions

What is the IUPAC name of 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 100749823) is 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C([C@@H]1COc2ccccc2O1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1.
What is the InChIKey of 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is HLMUYYTZBWISFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-12-5-6-18-22-14-7-8-23(10-13(14)19(25)24(18)9-12)20(26)17-11-27-15-3-1-2-4-16(15)28-17/h1-6,9,17H,7-8,10-11H2/t17-/m0/s1.
What are the key properties of 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 397.82 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 100749823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).