7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one

C19H13F3N2O4 — CID 91497948

IUPAC7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCc1c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3O2)ccc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C19H13F3N2O4/c1-7-10(3-2-8-9(19(20,21)22)6-13(25)23-16(7)8)24-17(26)14-11-4-5-12(28-11)15(14)18(24)27/h2-6,11-12,26-27H,1H3,(H,23,25)/t11-,12+
InChIKeyWSSVADYVSHZWIC-TXEJJXNPSA-N
MW390.32 g/mol
LogP3.74
Rot. Bonds1

About 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one

7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 91497948) has the molecular formula C19H13F3N2O4 and a molecular weight of 390.32 g/mol. Its IUPAC name is 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID91497948
Molecular FormulaC19H13F3N2O4
Molecular Weight390.32 g/mol
Exact Mass390.08
IUPAC Name7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCc1c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3O2)ccc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C19H13F3N2O4/c1-7-10(3-2-8-9(19(20,21)22)6-13(25)23-16(7)8)24-17(26)14-11-4-5-12(28-11)15(14)18(24)27/h2-6,11-12,26-27H,1H3,(H,23,25)/t11-,12+
InChIKeyWSSVADYVSHZWIC-TXEJJXNPSA-N
XLogP3.74
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one (CID 91497948) is 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one is Cc1c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3O2)ccc2c(C(F)(F)F)cc(=O)[nH]c12.
What is the InChIKey of 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is WSSVADYVSHZWIC-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H13F3N2O4/c1-7-10(3-2-8-9(19(20,21)22)6-13(25)23-16(7)8)24-17(26)14-11-4-5-12(28-11)15(14)18(24)27/h2-6,11-12,26-27H,1H3,(H,23,25)/t11-,12+.
What are the key properties of 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?
7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 390.32 g/mol, XLogP of 3.74, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 91497948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).