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

C24H21F2N3O3S — CID 70368742

IUPAC3-(1,3-difluoropropan-2-yl)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1C(CF)CF
InChIInChI=1S/C24H21F2N3O3S/c25-11-16(12-26)27-14-29(28-10-9-19(30)23(31)22(28)24(27)32)21-17-6-2-1-5-15(17)13-33-20-8-4-3-7-18(20)21/h1-10,16,21,31H,11-14H2
InChIKeyHGWAJPTZZPJUIT-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.61
Rot. Bonds4

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

3-(1,3-difluoropropan-2-yl)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368742) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-(1,3-difluoropropan-2-yl)-1-(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-(1,3-difluoropropan-2-yl)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368742
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name3-(1,3-difluoropropan-2-yl)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1C(CF)CF
InChIInChI=1S/C24H21F2N3O3S/c25-11-16(12-26)27-14-29(28-10-9-19(30)23(31)22(28)24(27)32)21-17-6-2-1-5-15(17)13-33-20-8-4-3-7-18(20)21/h1-10,16,21,31H,11-14H2
InChIKeyHGWAJPTZZPJUIT-UHFFFAOYSA-N
XLogP3.61
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-difluoropropan-2-yl)-1-(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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-difluoropropan-2-yl)-1-(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-(1,3-difluoropropan-2-yl)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368742) is 3-(1,3-difluoropropan-2-yl)-1-(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-(1,3-difluoropropan-2-yl)-1-(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-(1,3-difluoropropan-2-yl)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1C(CF)CF.
What is the InChIKey of 3-(1,3-difluoropropan-2-yl)-1-(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 HGWAJPTZZPJUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c25-11-16(12-26)27-14-29(28-10-9-19(30)23(31)22(28)24(27)32)21-17-6-2-1-5-15(17)13-33-20-8-4-3-7-18(20)21/h1-10,16,21,31H,11-14H2.
What are the key properties of 3-(1,3-difluoropropan-2-yl)-1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-(1,3-difluoropropan-2-yl)-1-(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 469.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-difluoropropan-2-yl)-1-(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 70368742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).