(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione

C20H22F3N3O2S — CID 88898014

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCOc1ccc(Nc2ccc(F)c([C@@]3(C)NC(=S)COC(C)(C)C3(F)F)c2)cn1
InChIInChI=1S/C20H22F3N3O2S/c1-18(2)20(22,23)19(3,26-17(29)11-28-18)14-9-12(5-7-15(14)21)25-13-6-8-16(27-4)24-10-13/h5-10,25H,11H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyQBBLLWLRHBKCMT-LJQANCHMSA-N
MW425.48 g/mol
LogP4.55
Rot. Bonds4

About (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione

(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 88898014) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

Compound Name(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
PubChem CID88898014
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione
SMILESCOc1ccc(Nc2ccc(F)c([C@@]3(C)NC(=S)COC(C)(C)C3(F)F)c2)cn1
InChIInChI=1S/C20H22F3N3O2S/c1-18(2)20(22,23)19(3,26-17(29)11-28-18)14-9-12(5-7-15(14)21)25-13-6-8-16(27-4)24-10-13/h5-10,25H,11H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyQBBLLWLRHBKCMT-LJQANCHMSA-N
XLogP4.55
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 88898014) is (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione.
What is the SMILES notation for (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The canonical SMILES for (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is COc1ccc(Nc2ccc(F)c([C@@]3(C)NC(=S)COC(C)(C)C3(F)F)c2)cn1.
What is the InChIKey of (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
The InChIKey is QBBLLWLRHBKCMT-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-18(2)20(22,23)19(3,26-17(29)11-28-18)14-9-12(5-7-15(14)21)25-13-6-8-16(27-4)24-10-13/h5-10,25H,11H2,1-4H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione?
(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 425.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-5,7,7-trimethyl-1,4-oxazepane-3-thione is sourced from PubChem (CID 88898014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).