3-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C27H25F2N3O3S — CID 155419866

IUPAC3-cyclohexyl-1-[(11S)-7,8-difluoro-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([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CCCCC1
InChIInChI=1S/C27H25F2N3O3S/c28-20-11-10-17-19(23(20)29)14-36-22-9-5-4-8-18(22)24(17)32-15-30(16-6-2-1-3-7-16)27(35)25-26(34)21(33)12-13-31(25)32/h4-5,8-13,16,24,34H,1-3,6-7,14-15H2/t24-/m0/s1
InChIKeyLNEJGGFZDRYRKM-DEOSSOPVSA-N
MW509.58 g/mol
LogP4.91
Rot. Bonds2

About 3-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 155419866) has the molecular formula C27H25F2N3O3S and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(11S)-7,8-difluoro-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-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID155419866
Molecular FormulaC27H25F2N3O3S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name3-cyclohexyl-1-[(11S)-7,8-difluoro-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([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CCCCC1
InChIInChI=1S/C27H25F2N3O3S/c28-20-11-10-17-19(23(20)29)14-36-22-9-5-4-8-18(22)24(17)32-15-30(16-6-2-1-3-7-16)27(35)25-26(34)21(33)12-13-31(25)32/h4-5,8-13,16,24,34H,1-3,6-7,14-15H2/t24-/m0/s1
InChIKeyLNEJGGFZDRYRKM-DEOSSOPVSA-N
XLogP4.91
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-1-[(11S)-7,8-difluoro-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-cyclohexyl-1-[(11S)-7,8-difluoro-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-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 155419866) is 3-cyclohexyl-1-[(11S)-7,8-difluoro-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-cyclohexyl-1-[(11S)-7,8-difluoro-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-cyclohexyl-1-[(11S)-7,8-difluoro-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([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)CN1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-[(11S)-7,8-difluoro-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 LNEJGGFZDRYRKM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25F2N3O3S/c28-20-11-10-17-19(23(20)29)14-36-22-9-5-4-8-18(22)24(17)32-15-30(16-6-2-1-3-7-16)27(35)25-26(34)21(33)12-13-31(25)32/h4-5,8-13,16,24,34H,1-3,6-7,14-15H2/t24-/m0/s1.
What are the key properties of 3-cyclohexyl-1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-cyclohexyl-1-[(11S)-7,8-difluoro-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 509.58 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(11S)-7,8-difluoro-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 155419866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).