(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H20F2N4O2 — CID 56775141

IUPAC(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]21
InChIInChI=1S/C18H20F2N4O2/c1-22-5-4-21-17(22)10-24-15-8-23(9-16(15)26-11-18(24)25)7-12-2-3-13(19)14(20)6-12/h2-6,15-16H,7-11H2,1H3/t15-,16+/m1/s1
InChIKeyZRKMCBCEGYPIHF-CVEARBPZSA-N
MW362.38 g/mol
LogP1.31
Rot. Bonds4

About (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775141) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775141
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]21
InChIInChI=1S/C18H20F2N4O2/c1-22-5-4-21-17(22)10-24-15-8-23(9-16(15)26-11-18(24)25)7-12-2-3-13(19)14(20)6-12/h2-6,15-16H,7-11H2,1H3/t15-,16+/m1/s1
InChIKeyZRKMCBCEGYPIHF-CVEARBPZSA-N
XLogP1.31
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

2-methoxy-1-(4-phenyl-4-(1-(1-phenylethyl)-1H-imidazol-2-yl)piperidin-1-yl)ethanone
CID 11373068
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775142
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-imidazol-1-ylbutanamide
CID 4876358
2-ethoxy-1-[2-(2-fluorophenyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl]ethanone
CID 53183374
4-benzyl-N-[3-(1H-imidazol-1-yl)propyl]-5-oxomorpholine-3-carboxamide
CID 56765965
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775061
(4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775148
N-[(1-benzylimidazol-2-yl)methyl]-3-ethylmorpholine-4-carboxamide
CID 71867713
4-benzyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholine-3-carboxamide
CID 71877755
N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379091
4-Benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451127
(4aR,7aR)-6-[(1-methylimidazol-2-yl)methyl]-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508908

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775141) is (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cn1ccnc1CN1C(=O)CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is ZRKMCBCEGYPIHF-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-22-5-4-21-17(22)10-24-15-8-23(9-16(15)26-11-18(24)25)7-12-2-3-13(19)14(20)6-12/h2-6,15-16H,7-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 362.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).