(6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one

C25H26FNO2S — CID 90339684

IUPAC(6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC=CC[C@@]1(c2cccs2)CCN([C@@H](C)C2(F)C=CC(c3ccccc3)C=C2)C(=O)O1
InChIInChI=1S/C25H26FNO2S/c1-3-13-25(22-10-7-18-30-22)16-17-27(23(28)29-25)19(2)24(26)14-11-21(12-15-24)20-8-5-4-6-9-20/h3-12,14-15,18-19,21H,1,13,16-17H2,2H3/t19-,21?,24?,25-/m0/s1
InChIKeyKJKYDUDZUTYDHE-QJDMIIAVSA-N
MW423.55 g/mol
LogP6.37
Rot. Bonds6

About (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one (PubChem CID 90339684) has the molecular formula C25H26FNO2S and a molecular weight of 423.55 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
PubChem CID90339684
Molecular FormulaC25H26FNO2S
Molecular Weight423.55 g/mol
Exact Mass423.17
IUPAC Name(6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC=CC[C@@]1(c2cccs2)CCN([C@@H](C)C2(F)C=CC(c3ccccc3)C=C2)C(=O)O1
InChIInChI=1S/C25H26FNO2S/c1-3-13-25(22-10-7-18-30-22)16-17-27(23(28)29-25)19(2)24(26)14-11-21(12-15-24)20-8-5-4-6-9-20/h3-12,14-15,18-19,21H,1,13,16-17H2,2H3/t19-,21?,24?,25-/m0/s1
InChIKeyKJKYDUDZUTYDHE-QJDMIIAVSA-N
XLogP6.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one (CID 90339684) is (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one is C=CC[C@@]1(c2cccs2)CCN([C@@H](C)C2(F)C=CC(c3ccccc3)C=C2)C(=O)O1.
What is the InChIKey of (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The InChIKey is KJKYDUDZUTYDHE-QJDMIIAVSA-N. The full InChI is InChI=1S/C25H26FNO2S/c1-3-13-25(22-10-7-18-30-22)16-17-27(23(28)29-25)19(2)24(26)14-11-21(12-15-24)20-8-5-4-6-9-20/h3-12,14-15,18-19,21H,1,13,16-17H2,2H3/t19-,21?,24?,25-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one has a molecular weight of 423.55 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 90339684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).