3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

C27H27N3O4S — CID 167027988

IUPAC3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2NCN1CC[C@H]1C[C@H]1COc1cccc2c1Cc1ccccc1SC2
InChIInChI=1S/C27H27N3O4S/c31-22-9-11-30-25(26(22)32)27(33)29(16-28-30)10-8-17-12-20(17)14-34-23-6-3-5-19-15-35-24-7-2-1-4-18(24)13-21(19)23/h1-7,9,11,17,20,28,32H,8,10,12-16H2/t17-,20-/m0/s1
InChIKeyGTOOVCITTQWHHB-PXNSSMCTSA-N
MW489.60 g/mol
LogP3.81
Rot. Bonds6

About 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 167027988) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID167027988
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2NCN1CC[C@H]1C[C@H]1COc1cccc2c1Cc1ccccc1SC2
InChIInChI=1S/C27H27N3O4S/c31-22-9-11-30-25(26(22)32)27(33)29(16-28-30)10-8-17-12-20(17)14-34-23-6-3-5-19-15-35-24-7-2-1-4-18(24)13-21(19)23/h1-7,9,11,17,20,28,32H,8,10,12-16H2/t17-,20-/m0/s1
InChIKeyGTOOVCITTQWHHB-PXNSSMCTSA-N
XLogP3.81
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Related Compounds

3-(2-cyclopropylethyl)-1-[(11S)-10-ethynoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167027981
3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167028123
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(pyridin-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368746
7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;(3R)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 145179465
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368763
8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-3-(4-fluoro-2-bicyclo[1.1.1]pentanyl)-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 155420058
(3R)-14-(8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-11-hydroxyspiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7,1'-cyclopropane]-9,12-dione
CID 139336421
3-[(4-fluorophenyl)methyl]-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 153181713
5-hydroxy-3-(2-hydroxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368790
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[2-(trifluoromethoxy)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368725
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(1,3-dimethoxypropan-2-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368464
(3R)-2-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-10-hydroxy-1,2,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 155065339

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 167027988) is 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2NCN1CC[C@H]1C[C@H]1COc1cccc2c1Cc1ccccc1SC2.
What is the InChIKey of 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is GTOOVCITTQWHHB-PXNSSMCTSA-N. The full InChI is InChI=1S/C27H27N3O4S/c31-22-9-11-30-25(26(22)32)27(33)29(16-28-30)10-8-17-12-20(17)14-34-23-6-3-5-19-15-35-24-7-2-1-4-18(24)13-21(19)23/h1-7,9,11,17,20,28,32H,8,10,12-16H2/t17-,20-/m0/s1.
What are the key properties of 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 489.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,2R)-2-(6,11-dihydrobenzo[c][1]benzothiepin-10-yloxymethyl)cyclopropyl]ethyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 167027988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).