(7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine

C20H24F2N2O4S — CID 71277428

IUPAC(7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine
SMILESCC(C)(C)OC[C@@H]1COCc2ncccc2CN1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C20H24F2N2O4S/c1-20(2,3)28-12-15-11-27-13-18-14(6-5-9-23-18)10-24(15)29(25,26)19-16(21)7-4-8-17(19)22/h4-9,15H,10-13H2,1-3H3/t15-/m0/s1
InChIKeyKBROPBOPHGZSRM-HNNXBMFYSA-N
MW426.49 g/mol
LogP3.26
Rot. Bonds4

About (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine

(7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine (PubChem CID 71277428) has the molecular formula C20H24F2N2O4S and a molecular weight of 426.49 g/mol. Its IUPAC name is (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine.

Molecular Properties

Compound Name(7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine
PubChem CID71277428
Molecular FormulaC20H24F2N2O4S
Molecular Weight426.49 g/mol
Exact Mass426.14
IUPAC Name(7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine
SMILESCC(C)(C)OC[C@@H]1COCc2ncccc2CN1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C20H24F2N2O4S/c1-20(2,3)28-12-15-11-27-13-18-14(6-5-9-23-18)10-24(15)29(25,26)19-16(21)7-4-8-17(19)22/h4-9,15H,10-13H2,1-3H3/t15-/m0/s1
InChIKeyKBROPBOPHGZSRM-HNNXBMFYSA-N
XLogP3.26
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine?
The IUPAC name of (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine (CID 71277428) is (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine.
What is the SMILES notation for (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine?
The canonical SMILES for (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine is CC(C)(C)OC[C@@H]1COCc2ncccc2CN1S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine?
The InChIKey is KBROPBOPHGZSRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24F2N2O4S/c1-20(2,3)28-12-15-11-27-13-18-14(6-5-9-23-18)10-24(15)29(25,26)19-16(21)7-4-8-17(19)22/h4-9,15H,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine?
(7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine has a molecular weight of 426.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-(2,6-difluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxymethyl]-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine is sourced from PubChem (CID 71277428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).