(4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine

C23H23FN2O — CID 146460646

IUPAC(4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine
SMILESCC1(C)C[C@](C)(Cc2ccccc2)N=C(c2cnc3c(F)cccc3c2)O1
InChIInChI=1S/C23H23FN2O/c1-22(2)15-23(3,13-16-8-5-4-6-9-16)26-21(27-22)18-12-17-10-7-11-19(24)20(17)25-14-18/h4-12,14H,13,15H2,1-3H3/t23-/m0/s1
InChIKeyCZDNWKKDNCZWRP-QHCPKHFHSA-N
MW362.45 g/mol
LogP5.32
Rot. Bonds3

About (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine

(4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine (PubChem CID 146460646) has the molecular formula C23H23FN2O and a molecular weight of 362.45 g/mol. Its IUPAC name is (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine.

Molecular Properties

Compound Name(4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine
PubChem CID146460646
Molecular FormulaC23H23FN2O
Molecular Weight362.45 g/mol
Exact Mass362.18
IUPAC Name(4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine
SMILESCC1(C)C[C@](C)(Cc2ccccc2)N=C(c2cnc3c(F)cccc3c2)O1
InChIInChI=1S/C23H23FN2O/c1-22(2)15-23(3,13-16-8-5-4-6-9-16)26-21(27-22)18-12-17-10-7-11-19(24)20(17)25-14-18/h4-12,14H,13,15H2,1-3H3/t23-/m0/s1
InChIKeyCZDNWKKDNCZWRP-QHCPKHFHSA-N
XLogP5.32
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(Benzyloxy)methyl]-5-fluoro-2-methylquinolin-4-amine
CID 11098484
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 10050311
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[1,4-dihydroisochromene-3,4'-piperidine]
CID 10322401
3-((4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)quinoline
CID 10552447
8-[[3-[Bis(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]quinoline
CID 44529537
8-[[4-(2-Benzhydryloxyethyl)piperidin-1-yl]methyl]quinoline
CID 44529539
(8-Fluoroquinolin-3-yl)methanol
CID 15513770
1-Methyl-4-(3-phenyloxiran-2-yl)quinolin-1-ium
CID 45489160
3-(4-Fluorophenyl)-2-prop-1-ynoxy-4-pyridin-4-ylquinoline
CID 44447397
Rac-6-fluoro-4-(2-methyloxiran-2-yl)quinoline
CID 166637341
Ctk0J6784
CID 11208459
(S)-4-Phenyl-2-(quinolin-8-YL)-4,5-dihydrooxazole
CID 12163136

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine?
The IUPAC name of (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine (CID 146460646) is (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine.
What is the SMILES notation for (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine?
The canonical SMILES for (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine is CC1(C)C[C@](C)(Cc2ccccc2)N=C(c2cnc3c(F)cccc3c2)O1.
What is the InChIKey of (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine?
The InChIKey is CZDNWKKDNCZWRP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23FN2O/c1-22(2)15-23(3,13-16-8-5-4-6-9-16)26-21(27-22)18-12-17-10-7-11-19(24)20(17)25-14-18/h4-12,14H,13,15H2,1-3H3/t23-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine?
(4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine has a molecular weight of 362.45 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine is sourced from PubChem (CID 146460646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).