(4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C27H31FN2O4 — CID 110150961

IUPAC(4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)C3(Cc4ccccc4F)CCOCC3)C[C@@H]2N1CCc1ccccc1
InChIInChI=1S/C27H31FN2O4/c28-22-9-5-4-8-21(22)16-27(11-14-33-15-12-27)26(32)29-17-23-24(18-29)34-19-25(31)30(23)13-10-20-6-2-1-3-7-20/h1-9,23-24H,10-19H2/t23-,24-/m0/s1
InChIKeyUTMRNCCHMHWYES-ZEQRLZLVSA-N
MW466.55 g/mol
LogP2.85
Rot. Bonds6

About (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110150961) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110150961
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name(4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)C3(Cc4ccccc4F)CCOCC3)C[C@@H]2N1CCc1ccccc1
InChIInChI=1S/C27H31FN2O4/c28-22-9-5-4-8-21(22)16-27(11-14-33-15-12-27)26(32)29-17-23-24(18-29)34-19-25(31)30(23)13-10-20-6-2-1-3-7-20/h1-9,23-24H,10-19H2/t23-,24-/m0/s1
InChIKeyUTMRNCCHMHWYES-ZEQRLZLVSA-N
XLogP2.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 129454967
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 155986729
1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-methylpiperidine-4-carboxamide
CID 110090804
(5R)-7-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459763
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 110148840
(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125008158
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
CID 129454505
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 129455337
3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
CID 55149955
(4aR,7aR)-4-benzyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 155985802

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110150961) is (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(C(=O)C3(Cc4ccccc4F)CCOCC3)C[C@@H]2N1CCc1ccccc1.
What is the InChIKey of (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is UTMRNCCHMHWYES-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H31FN2O4/c28-22-9-5-4-8-21(22)16-27(11-14-33-15-12-27)26(32)29-17-23-24(18-29)34-19-25(31)30(23)13-10-20-6-2-1-3-7-20/h1-9,23-24H,10-19H2/t23-,24-/m0/s1.
What are the key properties of (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 466.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110150961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).