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

C18H23F3N2O — CID 58563035

IUPAC(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(CC3CCCC3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C18H23F3N2O/c1-17(18(20,21)11-24-10-16(22)23-17)14-9-13(6-7-15(14)19)8-12-4-2-3-5-12/h6-7,9,12H,2-5,8,10-11H2,1H3,(H2,22,23)/t17-/m1/s1
InChIKeyDNDMMGQOFXJTRP-QGZVFWFLSA-N
MW340.39 g/mol
LogP3.80
Rot. Bonds3

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

(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 58563035) has the molecular formula C18H23F3N2O and a molecular weight of 340.39 g/mol. Its IUPAC name is (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
PubChem CID58563035
Molecular FormulaC18H23F3N2O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(CC3CCCC3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C18H23F3N2O/c1-17(18(20,21)11-24-10-16(22)23-17)14-9-13(6-7-15(14)19)8-12-4-2-3-5-12/h6-7,9,12H,2-5,8,10-11H2,1H3,(H2,22,23)/t17-/m1/s1
InChIKeyDNDMMGQOFXJTRP-QGZVFWFLSA-N
XLogP3.80
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 58563012
(R)-5-(5-amino-2-fluoro-phenyl)-5-ethyl-6,6-difluoro-2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine
CID 58563050
(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
(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 58563127
1-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-methoxybutan-2-one
CID 58563133
(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
5-[3-(3,5-Difluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 60141208

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (CID 58563035) is (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is C[C@]1(c2cc(CC3CCCC3)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is DNDMMGQOFXJTRP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23F3N2O/c1-17(18(20,21)11-24-10-16(22)23-17)14-9-13(6-7-15(14)19)8-12-4-2-3-5-12/h6-7,9,12H,2-5,8,10-11H2,1H3,(H2,22,23)/t17-/m1/s1.
What are the key properties of (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 340.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).