(6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one

C34H36F6N2O4 — CID 139041114

IUPAC(6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
SMILESC[C@H]1CC(C)(C)N(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21.C[C@H]1CC(C)(C)N(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIInChI=1S/2C17H18F3NO2/c2*1-9-8-16(2,3)21(4)13-7-14-11(5-10(9)13)12(17(18,19)20)6-15(22)23-14/h2*5-7,9H,8H2,1-4H3/t2*9-/m00/s1
InChIKeyKKADVYNMTDOPEK-XFNAGHOKSA-N
MW650.66 g/mol
LogP9.07
Rot. Bonds

About (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one

(6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one (PubChem CID 139041114) has the molecular formula C34H36F6N2O4 and a molecular weight of 650.66 g/mol. Its IUPAC name is (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one.

Molecular Properties

Compound Name(6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
PubChem CID139041114
Molecular FormulaC34H36F6N2O4
Molecular Weight650.66 g/mol
Exact Mass650.26
IUPAC Name(6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
SMILESC[C@H]1CC(C)(C)N(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21.C[C@H]1CC(C)(C)N(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIInChI=1S/2C17H18F3NO2/c2*1-9-8-16(2,3)21(4)13-7-14-11(5-10(9)13)12(17(18,19)20)6-15(22)23-14/h2*5-7,9H,8H2,1-4H3/t2*9-/m00/s1
InChIKeyKKADVYNMTDOPEK-XFNAGHOKSA-N
XLogP9.07
TPSA66.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.66
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
The IUPAC name of (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one (CID 139041114) is (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one.
What is the SMILES notation for (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
The canonical SMILES for (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one is C[C@H]1CC(C)(C)N(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21.C[C@H]1CC(C)(C)N(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21.
What is the InChIKey of (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
The InChIKey is KKADVYNMTDOPEK-XFNAGHOKSA-N. The full InChI is InChI=1S/2C17H18F3NO2/c2*1-9-8-16(2,3)21(4)13-7-14-11(5-10(9)13)12(17(18,19)20)6-15(22)23-14/h2*5-7,9H,8H2,1-4H3/t2*9-/m00/s1.
What are the key properties of (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one?
(6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one has a molecular weight of 650.66 g/mol, XLogP of 9.07, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one is sourced from PubChem (CID 139041114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).