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

C28H25N3O4S — CID 167027981

IUPAC3-(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
SMILESC#COc1cccc2c1[C@H](N1CN(CCC3CC3)C(=O)c3c(O)c(=O)ccn31)c1ccccc1SC2
InChIInChI=1S/C28H25N3O4S/c1-2-35-22-8-5-6-19-16-36-23-9-4-3-7-20(23)25(24(19)22)31-17-29(14-12-18-10-11-18)28(34)26-27(33)21(32)13-15-30(26)31/h1,3-9,13,15,18,25,33H,10-12,14,16-17H2/t25-/m1/s1
InChIKeyOIGDLJQKQJWIGD-RUZDIDTESA-N
MW499.59 g/mol
LogP4.07
Rot. Bonds5

About 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

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 (PubChem CID 167027981) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID167027981
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name3-(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
SMILESC#COc1cccc2c1[C@H](N1CN(CCC3CC3)C(=O)c3c(O)c(=O)ccn31)c1ccccc1SC2
InChIInChI=1S/C28H25N3O4S/c1-2-35-22-8-5-6-19-16-36-23-9-4-3-7-20(23)25(24(19)22)31-17-29(14-12-18-10-11-18)28(34)26-27(33)21(32)13-15-30(26)31/h1,3-9,13,15,18,25,33H,10-12,14,16-17H2/t25-/m1/s1
InChIKeyOIGDLJQKQJWIGD-RUZDIDTESA-N
XLogP4.07
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 147624094
(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
CID 164607651
3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 156901067
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
(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002732
(1R,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002722
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride
CID 162340250
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368515
(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
CID 164607646
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368484

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#COc1cccc2c1[C@H](N1CN(CCC3CC3)C(=O)c3c(O)c(=O)ccn31)c1ccccc1SC2.
What is the InChIKey of 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?
The InChIKey is OIGDLJQKQJWIGD-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-2-35-22-8-5-6-19-16-36-23-9-4-3-7-20(23)25(24(19)22)31-17-29(14-12-18-10-11-18)28(34)26-27(33)21(32)13-15-30(26)31/h1,3-9,13,15,18,25,33H,10-12,14,16-17H2/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167027981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).