1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C31H33N3O5S — CID 139336635

IUPAC1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSc3ccccc32)CN1C1CCC(OC2CCOC2)CC1
InChIInChI=1S/C31H33N3O5S/c35-26-13-15-33-29(30(26)36)31(37)32(21-9-11-22(12-10-21)39-23-14-16-38-17-23)19-34(33)28-24-6-2-1-5-20(24)18-40-27-8-4-3-7-25(27)28/h1-8,13,15,21-23,28,36H,9-12,14,16-19H2/t21?,22?,23?,28-/m0/s1
InChIKeyUZTWSWMFYOVNIT-ZYYUKBQYSA-N
MW559.69 g/mol
LogP4.42
Rot. Bonds4

About 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 139336635) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID139336635
Molecular FormulaC31H33N3O5S
Molecular Weight559.69 g/mol
Exact Mass559.21
IUPAC Name1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSc3ccccc32)CN1C1CCC(OC2CCOC2)CC1
InChIInChI=1S/C31H33N3O5S/c35-26-13-15-33-29(30(26)36)31(37)32(21-9-11-22(12-10-21)39-23-14-16-38-17-23)19-34(33)28-24-6-2-1-5-20(24)18-40-27-8-4-3-7-25(27)28/h1-8,13,15,21-23,28,36H,9-12,14,16-19H2/t21?,22?,23?,28-/m0/s1
InChIKeyUZTWSWMFYOVNIT-ZYYUKBQYSA-N
XLogP4.42
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 139336635) is 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3CSc3ccccc32)CN1C1CCC(OC2CCOC2)CC1.
What is the InChIKey of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is UZTWSWMFYOVNIT-ZYYUKBQYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c35-26-13-15-33-29(30(26)36)31(37)32(21-9-11-22(12-10-21)39-23-14-16-38-17-23)19-34(33)28-24-6-2-1-5-20(24)18-40-27-8-4-3-7-25(27)28/h1-8,13,15,21-23,28,36H,9-12,14,16-19H2/t21?,22?,23?,28-/m0/s1.
What are the key properties of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 559.69 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[4-(oxolan-3-yloxy)cyclohexyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 139336635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).