(4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one

C23H20F6INO2 — CID 88532737

IUPAC(4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one
SMILESC[C@H]1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc2c(cc1I)CCC2
InChIInChI=1S/C23H20F6INO2/c1-12-5-20(15-7-17(22(24,25)26)10-18(8-15)23(27,28)29)33-21(32)31(12)11-16-6-13-3-2-4-14(13)9-19(16)30/h6-10,12,20H,2-5,11H2,1H3/t12-,20?/m0/s1
InChIKeyJUEYBAMGHAYLNV-SVZXGPMESA-N
MW583.31 g/mol
LogP7.29
Rot. Bonds3

About (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one

(4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one (PubChem CID 88532737) has the molecular formula C23H20F6INO2 and a molecular weight of 583.31 g/mol. Its IUPAC name is (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one
PubChem CID88532737
Molecular FormulaC23H20F6INO2
Molecular Weight583.31 g/mol
Exact Mass583.04
IUPAC Name(4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one
SMILESC[C@H]1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc2c(cc1I)CCC2
InChIInChI=1S/C23H20F6INO2/c1-12-5-20(15-7-17(22(24,25)26)10-18(8-15)23(27,28)29)33-21(32)31(12)11-16-6-13-3-2-4-14(13)9-19(16)30/h6-10,12,20H,2-5,11H2,1H3/t12-,20?/m0/s1
InChIKeyJUEYBAMGHAYLNV-SVZXGPMESA-N
XLogP7.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.31
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one (CID 88532737) is (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one is C[C@H]1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc2c(cc1I)CCC2.
What is the InChIKey of (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one?
The InChIKey is JUEYBAMGHAYLNV-SVZXGPMESA-N. The full InChI is InChI=1S/C23H20F6INO2/c1-12-5-20(15-7-17(22(24,25)26)10-18(8-15)23(27,28)29)33-21(32)31(12)11-16-6-13-3-2-4-14(13)9-19(16)30/h6-10,12,20H,2-5,11H2,1H3/t12-,20?/m0/s1.
What are the key properties of (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one?
(4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one has a molecular weight of 583.31 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 88532737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).