(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one

C14H15F3N2O2 — CID 126591367

IUPAC(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one
SMILESCC1(F)C[C@]2(F)COC[C@]2(c2cc(N)ccc2F)NC1=O
InChIInChI=1S/C14H15F3N2O2/c1-12(16)5-13(17)6-21-7-14(13,19-11(12)20)9-4-8(18)2-3-10(9)15/h2-4H,5-7,18H2,1H3,(H,19,20)/t12?,13-,14+/m0/s1
InChIKeyIUDOAJQJRKBZQV-KFTPUPIBSA-N
MW300.28 g/mol
LogP1.59
Rot. Bonds1

About (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one

(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one (PubChem CID 126591367) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one
PubChem CID126591367
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one
SMILESCC1(F)C[C@]2(F)COC[C@]2(c2cc(N)ccc2F)NC1=O
InChIInChI=1S/C14H15F3N2O2/c1-12(16)5-13(17)6-21-7-14(13,19-11(12)20)9-4-8(18)2-3-10(9)15/h2-4H,5-7,18H2,1H3,(H,19,20)/t12?,13-,14+/m0/s1
InChIKeyIUDOAJQJRKBZQV-KFTPUPIBSA-N
XLogP1.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one with MolForge

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Related Compounds

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(3R,6R)-6-(5-amino-2-fluorophenyl)-3,5,5-trifluoro-3,6-dimethylpiperidine-2-thione;(3R,6R)-3,5,5-trifluoro-6-(2-fluoro-5-methylphenyl)-3,6-dimethylpiperidine-2-thione
CID 158238028
(3S,5S,6R)-6-(5-amino-2-fluorophenyl)-3,5-difluoro-3,6-dimethylpiperidine-2-thione
CID 121334893
4-[3-(2,5-difluorophenyl)oxetan-3-yl]aniline
CID 116871204
5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 67608212
(6R)-6-(5-amino-2-fluorophenyl)-5,5-difluoro-3,6-dimethyl-3-methylsulfonyl-4H-pyridin-2-amine
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CID 141279779
1-(5-amino-2-fluorophenyl)-4,4-dimethylpiperidine-2,6-dione
CID 62930708
(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine;hydrochloride
CID 89419071
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one?
The IUPAC name of (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one (CID 126591367) is (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one.
What is the SMILES notation for (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one?
The canonical SMILES for (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one is CC1(F)C[C@]2(F)COC[C@]2(c2cc(N)ccc2F)NC1=O.
What is the InChIKey of (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one?
The InChIKey is IUDOAJQJRKBZQV-KFTPUPIBSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-12(16)5-13(17)6-21-7-14(13,19-11(12)20)9-4-8(18)2-3-10(9)15/h2-4H,5-7,18H2,1H3,(H,19,20)/t12?,13-,14+/m0/s1.
What are the key properties of (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one?
(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one has a molecular weight of 300.28 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-7a-(5-amino-2-fluorophenyl)-3,4a-difluoro-3-methyl-1,4,5,7-tetrahydrofuro[3,4-b]pyridin-2-one is sourced from PubChem (CID 126591367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).