1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C29H33N3O2S — CID 70820363

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC[C@@H](CC(C)C)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(C)c2C1=O
InChIInChI=1S/C29H33N3O2S/c1-5-22(16-19(2)3)30-18-32(31-15-14-25(33)20(4)27(31)29(30)34)28-23-11-7-6-10-21(23)17-35-26-13-9-8-12-24(26)28/h6-15,19,22,28H,5,16-18H2,1-4H3/t22-,28?/m0/s1
InChIKeyQOYZSYYSXJPEGJ-XYXHBKGXSA-N
MW487.67 g/mol
LogP5.73
Rot. Bonds5

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

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70820363) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70820363
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC[C@@H](CC(C)C)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(C)c2C1=O
InChIInChI=1S/C29H33N3O2S/c1-5-22(16-19(2)3)30-18-32(31-15-14-25(33)20(4)27(31)29(30)34)28-23-11-7-6-10-21(23)17-35-26-13-9-8-12-24(26)28/h6-15,19,22,28H,5,16-18H2,1-4H3/t22-,28?/m0/s1
InChIKeyQOYZSYYSXJPEGJ-XYXHBKGXSA-N
XLogP5.73
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-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-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70820363) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC[C@@H](CC(C)C)N1CN(C2c3ccccc3CSc3ccccc32)n2ccc(=O)c(C)c2C1=O.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is QOYZSYYSXJPEGJ-XYXHBKGXSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-5-22(16-19(2)3)30-18-32(31-15-14-25(33)20(4)27(31)29(30)34)28-23-11-7-6-10-21(23)17-35-26-13-9-8-12-24(26)28/h6-15,19,22,28H,5,16-18H2,1-4H3/t22-,28?/m0/s1.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 487.67 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70820363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).