(4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one

C20H13F2NO2 — CID 171187491

IUPAC(4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2ccc3ccc4cccc5ccc2c3c45)C(F)(F)CO1
InChIInChI=1S/C20H13F2NO2/c21-20(22)10-25-19(24)23-18(20)15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9,18H,10H2,(H,23,24)/t18-/m0/s1
InChIKeyMLFDNTVKGCKXAP-SFHVURJKSA-N
MW337.32 g/mol
LogP5.00
Rot. Bonds1

About (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one

(4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one (PubChem CID 171187491) has the molecular formula C20H13F2NO2 and a molecular weight of 337.32 g/mol. Its IUPAC name is (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one
PubChem CID171187491
Molecular FormulaC20H13F2NO2
Molecular Weight337.32 g/mol
Exact Mass337.09
IUPAC Name(4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2ccc3ccc4cccc5ccc2c3c45)C(F)(F)CO1
InChIInChI=1S/C20H13F2NO2/c21-20(22)10-25-19(24)23-18(20)15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9,18H,10H2,(H,23,24)/t18-/m0/s1
InChIKeyMLFDNTVKGCKXAP-SFHVURJKSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.32
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4R)-5,5-difluoro-4-(4-methylnaphthalen-1-yl)-1,3-oxazinan-2-one
CID 171188387
(4S)-5,5-difluoro-4-(4-methylnaphthalen-1-yl)-1,3-oxazinan-2-one;hydrochloride
CID 171186926
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186239
(4R)-4-pyren-1-yl-1,3-oxazolidin-2-one
CID 171184795
(4R)-4-(2-bromophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187559
(4R)-5,5-difluoro-4-(2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187816
(4R)-4-pyren-1-yl-1,3-oxazinan-2-one;hydrochloride
CID 171185446
(4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171187611
(4R)-5,5-difluoro-4-phenyl-1,3-oxazinan-2-one
CID 171188729
(4R)-4-(2-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187982
(4S)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186851
(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186274

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one (CID 171187491) is (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one is O=C1N[C@@H](c2ccc3ccc4cccc5ccc2c3c45)C(F)(F)CO1.
What is the InChIKey of (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one?
The InChIKey is MLFDNTVKGCKXAP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H13F2NO2/c21-20(22)10-25-19(24)23-18(20)15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9,18H,10H2,(H,23,24)/t18-/m0/s1.
What are the key properties of (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one?
(4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one has a molecular weight of 337.32 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-4-pyren-1-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 171187491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).