8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H26F3N5O — CID 66547491

IUPAC8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCCc4cc(C#N)cnc43)ccc2F)C1(F)F
InChIInChI=1S/C24H26F3N5O/c1-22(2)24(26,27)23(3,32-20(29)13-33-22)17-10-16(7-8-18(17)25)31-19-6-4-5-15-9-14(11-28)12-30-21(15)19/h7-10,12,19,31H,4-6,13H2,1-3H3,(H2,29,32)/t19?,23-/m1/s1
InChIKeyDQDFNCUEKCQXCI-LEQGEALCSA-N
MW457.50 g/mol
LogP4.60
Rot. Bonds3

About 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 66547491) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID66547491
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCCc4cc(C#N)cnc43)ccc2F)C1(F)F
InChIInChI=1S/C24H26F3N5O/c1-22(2)24(26,27)23(3,32-20(29)13-33-22)17-10-16(7-8-18(17)25)31-19-6-4-5-15-9-14(11-28)12-30-21(15)19/h7-10,12,19,31H,4-6,13H2,1-3H3,(H2,29,32)/t19?,23-/m1/s1
InChIKeyDQDFNCUEKCQXCI-LEQGEALCSA-N
XLogP4.60
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 66547491) is 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCCc4cc(C#N)cnc43)ccc2F)C1(F)F.
What is the InChIKey of 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DQDFNCUEKCQXCI-LEQGEALCSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-22(2)24(26,27)23(3,32-20(29)13-33-22)17-10-16(7-8-18(17)25)31-19-6-4-5-15-9-14(11-28)12-30-21(15)19/h7-10,12,19,31H,4-6,13H2,1-3H3,(H2,29,32)/t19?,23-/m1/s1.
What are the key properties of 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 457.50 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 66547491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).