(4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

C23H19FN2O3 — CID 136793542

IUPAC(4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCc1noc2c1[C@H](c1ccccc1F)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2
InChIInChI=1S/C23H19FN2O3/c1-12-20-21(16-4-2-3-5-17(16)24)22-18(25-23(20)29-26-12)10-14(11-19(22)28)13-6-8-15(27)9-7-13/h2-9,14,21,25,27H,10-11H2,1H3/t14-,21+/m1/s1
InChIKeyHQVONTQCXNUAFE-SZNDQCEHSA-N
MW390.41 g/mol
LogP4.79
Rot. Bonds2

About (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

(4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 136793542) has the molecular formula C23H19FN2O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID136793542
Molecular FormulaC23H19FN2O3
Molecular Weight390.41 g/mol
Exact Mass390.14
IUPAC Name(4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCc1noc2c1[C@H](c1ccccc1F)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2
InChIInChI=1S/C23H19FN2O3/c1-12-20-21(16-4-2-3-5-17(16)24)22-18(25-23(20)29-26-12)10-14(11-19(22)28)13-6-8-15(27)9-7-13/h2-9,14,21,25,27H,10-11H2,1H3/t14-,21+/m1/s1
InChIKeyHQVONTQCXNUAFE-SZNDQCEHSA-N
XLogP4.79
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,7R)-4-(2-fluorophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136793530
7-(4-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135998982
(4R,7S)-4-(4-hydroxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911220
(4S,7S)-7-(4-hydroxyphenyl)-4-(2-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135906210
(4R,7S)-4-(2-ethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135928300
(4S,7S)-4-(4-bromo-3-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136689397
(4R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135906193
(4S,7S)-7-(4-chlorophenyl)-3-methyl-4-(2-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911245
(4R,7R)-4-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746372
(4S,7S)-7-(4-hydroxyphenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746349
(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136871313
4-(3,4-dichlorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135652805

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 136793542) is (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is Cc1noc2c1[C@H](c1ccccc1F)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2.
What is the InChIKey of (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is HQVONTQCXNUAFE-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H19FN2O3/c1-12-20-21(16-4-2-3-5-17(16)24)22-18(25-23(20)29-26-12)10-14(11-19(22)28)13-6-8-15(27)9-7-13/h2-9,14,21,25,27H,10-11H2,1H3/t14-,21+/m1/s1.
What are the key properties of (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 390.41 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(2-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 136793542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).