(5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

C18H24F2N2O — CID 58563012

IUPAC(5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(CC3CCCC3)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C18H24F2N2O/c1-18(16(20)10-23-11-17(21)22-18)14-9-13(6-7-15(14)19)8-12-4-2-3-5-12/h6-7,9,12,16H,2-5,8,10-11H2,1H3,(H2,21,22)/t16-,18+/m0/s1
InChIKeyNOCKIRDQPKBJQF-FUHWJXTLSA-N
MW322.40 g/mol
LogP3.50
Rot. Bonds3

About (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine

(5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 58563012) has the molecular formula C18H24F2N2O and a molecular weight of 322.40 g/mol. Its IUPAC name is (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID58563012
Molecular FormulaC18H24F2N2O
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name(5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(CC3CCCC3)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C18H24F2N2O/c1-18(16(20)10-23-11-17(21)22-18)14-9-13(6-7-15(14)19)8-12-4-2-3-5-12/h6-7,9,12,16H,2-5,8,10-11H2,1H3,(H2,21,22)/t16-,18+/m0/s1
InChIKeyNOCKIRDQPKBJQF-FUHWJXTLSA-N
XLogP3.50
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine with MolForge

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Related Compounds

5-Methyl-5-phenyl-2,6-dihydro-1,4-oxazin-3-amine
CID 115018218
2-[3-[(5R)-3-amino-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone
CID 58563034
(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 58563035
(R)-5-ethyl-6,6-difluoro-5-(2-fluoro-phenyl)-2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine
CID 58563057
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58563058
1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
CID 58563076
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58563102
2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-5-yl)ethanone
CID 58563113
(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 58563127
(5R,6R)-6-fluoro-5-(2-fluorophenyl)-5-methyl-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine
CID 58563136
2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58563142
(RS)-5-(2',4'-difluoro-biphenyl-3-yl)-5-methyl-5,6-dihydro-2H-[1,4]oxazin-3-ylamine
CID 60141063

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 58563012) is (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is C[C@]1(c2cc(CC3CCCC3)ccc2F)N=C(N)COC[C@@H]1F.
What is the InChIKey of (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is NOCKIRDQPKBJQF-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H24F2N2O/c1-18(16(20)10-23-11-17(21)22-18)14-9-13(6-7-15(14)19)8-12-4-2-3-5-12/h6-7,9,12,16H,2-5,8,10-11H2,1H3,(H2,21,22)/t16-,18+/m0/s1.
What are the key properties of (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 322.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).