(3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine

C18H20ClFN2O2 — CID 141435901

IUPAC(3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine
SMILESCOc1ccc2ncc(Cl)c(C=CC[C@@H]3CC[C@@H](N)CO3)c2c1F
InChIInChI=1S/C18H20ClFN2O2/c1-23-16-8-7-15-17(18(16)20)13(14(19)9-22-15)4-2-3-12-6-5-11(21)10-24-12/h2,4,7-9,11-12H,3,5-6,10,21H2,1H3/t11-,12-/m1/s1
InChIKeyYAGWUBYCULDWAE-VXGBXAGGSA-N
MW350.82 g/mol
LogP3.95
Rot. Bonds4

About (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine

(3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine (PubChem CID 141435901) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine.

Molecular Properties

Compound Name(3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine
PubChem CID141435901
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC Name(3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine
SMILESCOc1ccc2ncc(Cl)c(C=CC[C@@H]3CC[C@@H](N)CO3)c2c1F
InChIInChI=1S/C18H20ClFN2O2/c1-23-16-8-7-15-17(18(16)20)13(14(19)9-22-15)4-2-3-12-6-5-11(21)10-24-12/h2,4,7-9,11-12H,3,5-6,10,21H2,1H3/t11-,12-/m1/s1
InChIKeyYAGWUBYCULDWAE-VXGBXAGGSA-N
XLogP3.95
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine?
The IUPAC name of (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine (CID 141435901) is (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine.
What is the SMILES notation for (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine?
The canonical SMILES for (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine is COc1ccc2ncc(Cl)c(C=CC[C@@H]3CC[C@@H](N)CO3)c2c1F.
What is the InChIKey of (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine?
The InChIKey is YAGWUBYCULDWAE-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H20ClFN2O2/c1-23-16-8-7-15-17(18(16)20)13(14(19)9-22-15)4-2-3-12-6-5-11(21)10-24-12/h2,4,7-9,11-12H,3,5-6,10,21H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine?
(3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine has a molecular weight of 350.82 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[3-(3-chloro-5-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]oxan-3-amine is sourced from PubChem (CID 141435901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).