(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

C19H22F3N3O2 — CID 142717810

IUPAC(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
SMILESCC[C@]1(c2cc(N3C=C(C4CC4)OC3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C19H22F3N3O2/c1-2-18(19(21,22)10-26-9-17(23)24-18)14-7-13(5-6-15(14)20)25-8-16(27-11-25)12-3-4-12/h5-8,12H,2-4,9-11H2,1H3,(H2,23,24)/t18-/m1/s1
InChIKeyDQMRFUTZZPORJX-GOSISDBHSA-N
MW381.40 g/mol
LogP3.50
Rot. Bonds4

About (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

(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 (PubChem CID 142717810) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142717810
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name(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
SMILESCC[C@]1(c2cc(N3C=C(C4CC4)OC3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C19H22F3N3O2/c1-2-18(19(21,22)10-26-9-17(23)24-18)14-7-13(5-6-15(14)20)25-8-16(27-11-25)12-3-4-12/h5-8,12H,2-4,9-11H2,1H3,(H2,23,24)/t18-/m1/s1
InChIKeyDQMRFUTZZPORJX-GOSISDBHSA-N
XLogP3.50
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 58563127
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
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
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-[(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
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251
5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 67608212
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)-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
5-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 123724344
1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
CID 58155294
(5R)-5-[2-fluoro-5-(4-methylsulfanylbutyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 159326418

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]1(c2cc(N3C=C(C4CC4)OC3)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of (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?
The InChIKey is DQMRFUTZZPORJX-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-2-18(19(21,22)10-26-9-17(23)24-18)14-7-13(5-6-15(14)20)25-8-16(27-11-25)12-3-4-12/h5-8,12H,2-4,9-11H2,1H3,(H2,23,24)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142717810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).