(2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one

C14H9F6IN2O2 — CID 142046868

IUPAC(2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESO=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](I)N3CC(F)(F)F
InChIInChI=1S/C14H9F6IN2O2/c15-13(16,17)5-23-9-1-6-7(14(18,19)20)2-12(24)22-8(6)3-10(9)25-4-11(23)21/h1-3,11H,4-5H2,(H,22,24)/t11-/m0/s1
InChIKeyOMYMOTIEOWQQJZ-NSHDSACASA-N
MW478.13 g/mol
LogP4.07
Rot. Bonds1

About (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one

(2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (PubChem CID 142046868) has the molecular formula C14H9F6IN2O2 and a molecular weight of 478.13 g/mol. Its IUPAC name is (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name(2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
PubChem CID142046868
Molecular FormulaC14H9F6IN2O2
Molecular Weight478.13 g/mol
Exact Mass477.96
IUPAC Name(2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESO=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](I)N3CC(F)(F)F
InChIInChI=1S/C14H9F6IN2O2/c15-13(16,17)5-23-9-1-6-7(14(18,19)20)2-12(24)22-8(6)3-10(9)25-4-11(23)21/h1-3,11H,4-5H2,(H,22,24)/t11-/m0/s1
InChIKeyOMYMOTIEOWQQJZ-NSHDSACASA-N
XLogP4.07
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.13
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
CID 16658847
(2R,3S)-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one;bis(2-(methoxymethyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one);[7-oxo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-2-yl]methyl acetate
CID 158137079
4-propan-2-yl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one
CID 58722870
2-[6-methyl-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 69367085
6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 141035214
6-amino-7-hydroxy-4-(trifluoromethyl)-1H-quinolin-2-one
CID 18008402
(2R,3S)-6-amino-3-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazin-7-one
CID 142168992
7-bromo-6-(propan-2-ylamino)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279024
1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde
CID 22279263
4-(trifluoromethyl)-7H-thieno[2,3-b]pyridin-6-one
CID 168966863
6-amino-4-(trifluoromethyl)-1H-quinolin-2-one;ethane
CID 142046924
1,2-dimethyl-3-(2,2,3,3,3-pentafluoropropyl)-9-(trifluoromethyl)-2,6-dihydro-1H-pyrrolo[3,2-f]quinolin-7-one
CID 15980299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The IUPAC name of (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (CID 142046868) is (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.
What is the SMILES notation for (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The canonical SMILES for (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](I)N3CC(F)(F)F.
What is the InChIKey of (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The InChIKey is OMYMOTIEOWQQJZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H9F6IN2O2/c15-13(16,17)5-23-9-1-6-7(14(18,19)20)2-12(24)22-8(6)3-10(9)25-4-11(23)21/h1-3,11H,4-5H2,(H,22,24)/t11-/m0/s1.
What are the key properties of (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
(2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one has a molecular weight of 478.13 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-iodo-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 142046868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).