4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine

C22H20ClFN2O — CID 162489335

IUPAC4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine
SMILESCC1(C)CC(Cc2ccccc2)N=C(c2cnc3c(F)c(Cl)ccc3c2)O1
InChIInChI=1S/C22H20ClFN2O/c1-22(2)12-17(10-14-6-4-3-5-7-14)26-21(27-22)16-11-15-8-9-18(23)19(24)20(15)25-13-16/h3-9,11,13,17H,10,12H2,1-2H3
InChIKeyXGXZQZIWPDLUIL-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.58
Rot. Bonds3

About 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine

4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine (PubChem CID 162489335) has the molecular formula C22H20ClFN2O and a molecular weight of 382.87 g/mol. Its IUPAC name is 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine.

Molecular Properties

Compound Name4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine
PubChem CID162489335
Molecular FormulaC22H20ClFN2O
Molecular Weight382.87 g/mol
Exact Mass382.12
IUPAC Name4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine
SMILESCC1(C)CC(Cc2ccccc2)N=C(c2cnc3c(F)c(Cl)ccc3c2)O1
InChIInChI=1S/C22H20ClFN2O/c1-22(2)12-17(10-14-6-4-3-5-7-14)26-21(27-22)16-11-15-8-9-18(23)19(24)20(15)25-13-16/h3-9,11,13,17H,10,12H2,1-2H3
InChIKeyXGXZQZIWPDLUIL-UHFFFAOYSA-N
XLogP5.58
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine with MolForge

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Launch Full Analysis

Related Compounds

2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4-(1,3-thiazol-2-ylmethyl)-4,5-dihydro-1,3-oxazine
CID 156881518
4-benzyl-2-(7,8-difluoroquinolin-3-yl)-6-methyl-5,6-dihydro-4H-1,3-oxazine
CID 162489318
(4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine
CID 146460646
(4R)-4-benzyl-2-(5,6-dichloro-3-pyridinyl)-4,5-dihydro-1,3-oxazole
CID 46929408
4-benzyl-2-naphthalen-2-yl-4,5-dihydro-1,3-oxazole
CID 75240986
(4S)-4-benzyl-2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazole
CID 697622
2-benzyl-4,4-dimethyloxolane
CID 102308399
7-chloro-8-fluoro-2,2-dimethyl-N-propyl-3,4-dihydrochromen-4-amine
CID 116689692
(4S)-4-benzyl-2-[6-[6-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 146013653
2-(2-chloro-6-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-1,3-oxazine
CID 54289080
(4S)-4-benzyl-2-[3-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-5-nitrophenyl]-4,5-dihydro-1,3-oxazole
CID 15965653
7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
CID 165392469

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine?
The IUPAC name of 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine (CID 162489335) is 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine.
What is the SMILES notation for 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine?
The canonical SMILES for 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine is CC1(C)CC(Cc2ccccc2)N=C(c2cnc3c(F)c(Cl)ccc3c2)O1.
What is the InChIKey of 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine?
The InChIKey is XGXZQZIWPDLUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O/c1-22(2)12-17(10-14-6-4-3-5-7-14)26-21(27-22)16-11-15-8-9-18(23)19(24)20(15)25-13-16/h3-9,11,13,17H,10,12H2,1-2H3.
What are the key properties of 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine?
4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine has a molecular weight of 382.87 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(7-chloro-8-fluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine is sourced from PubChem (CID 162489335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).