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

C20H28F2N2O — CID 58563127

IUPAC(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCC[C@]1(c2cc(CC3CCCC3)ccc2F)N=C(N)COCC1(C)F
InChIInChI=1S/C20H28F2N2O/c1-3-20(19(2,22)13-25-12-18(23)24-20)16-11-15(8-9-17(16)21)10-14-6-4-5-7-14/h8-9,11,14H,3-7,10,12-13H2,1-2H3,(H2,23,24)/t19?,20-/m1/s1
InChIKeyFVXTTXCSTFKOCE-GFOWMXPYSA-N
MW350.45 g/mol
LogP4.28
Rot. Bonds4

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

(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 58563127) has the molecular formula C20H28F2N2O and a molecular weight of 350.45 g/mol. Its IUPAC name is (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine
PubChem CID58563127
Molecular FormulaC20H28F2N2O
Molecular Weight350.45 g/mol
Exact Mass350.22
IUPAC Name(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCC[C@]1(c2cc(CC3CCCC3)ccc2F)N=C(N)COCC1(C)F
InChIInChI=1S/C20H28F2N2O/c1-3-20(19(2,22)13-25-12-18(23)24-20)16-11-15(8-9-17(16)21)10-14-6-4-5-7-14/h8-9,11,14H,3-7,10,12-13H2,1-2H3,(H2,23,24)/t19?,20-/m1/s1
InChIKeyFVXTTXCSTFKOCE-GFOWMXPYSA-N
XLogP4.28
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5R)-5-[5-(5-cyclopropyl-2H-1,3-oxazol-3-yl)-2-fluorophenyl]-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine
CID 142717810
(5R)-5-[5-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]methyl]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 158829091
N-[3-[(5R)-3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 54579577
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251
1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
CID 58155294
2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-ethyl-1,3-oxazol-4-yl)ethanone
CID 58563162
(5R)-5-[2-fluoro-5-(4-methylsulfanylbutyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 159326418
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
N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 67466581
N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 67465305
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone
CID 58563096
N-[3-[(5R)-3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 87411108

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine (CID 58563127) is (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine is CC[C@]1(c2cc(CC3CCCC3)ccc2F)N=C(N)COCC1(C)F.
What is the InChIKey of (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is FVXTTXCSTFKOCE-GFOWMXPYSA-N. The full InChI is InChI=1S/C20H28F2N2O/c1-3-20(19(2,22)13-25-12-18(23)24-20)16-11-15(8-9-17(16)21)10-14-6-4-5-7-14/h8-9,11,14H,3-7,10,12-13H2,1-2H3,(H2,23,24)/t19?,20-/m1/s1.
What are the key properties of (5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 350.45 g/mol, XLogP of 4.28, 4 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]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).