4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine

C21H18ClF2N3O — CID 168729633

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine
SMILESCC1(C)CC(Cc2ccc(Cl)nc2)N=C(c2cnc3c(F)c(F)ccc3c2)O1
InChIInChI=1S/C21H18ClF2N3O/c1-21(2)9-15(7-12-3-6-17(22)25-10-12)27-20(28-21)14-8-13-4-5-16(23)18(24)19(13)26-11-14/h3-6,8,10-11,15H,7,9H2,1-2H3
InChIKeyRKBLYTCXLIPRPD-UHFFFAOYSA-N
MW401.84 g/mol
LogP5.12
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine

4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine (PubChem CID 168729633) has the molecular formula C21H18ClF2N3O and a molecular weight of 401.84 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine
PubChem CID168729633
Molecular FormulaC21H18ClF2N3O
Molecular Weight401.84 g/mol
Exact Mass401.11
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine
SMILESCC1(C)CC(Cc2ccc(Cl)nc2)N=C(c2cnc3c(F)c(F)ccc3c2)O1
InChIInChI=1S/C21H18ClF2N3O/c1-21(2)9-15(7-12-3-6-17(22)25-10-12)27-20(28-21)14-8-13-4-5-16(23)18(24)19(13)26-11-14/h3-6,8,10-11,15H,7,9H2,1-2H3
InChIKeyRKBLYTCXLIPRPD-UHFFFAOYSA-N
XLogP5.12
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.84
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine (CID 168729633) is 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine is CC1(C)CC(Cc2ccc(Cl)nc2)N=C(c2cnc3c(F)c(F)ccc3c2)O1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine?
The InChIKey is RKBLYTCXLIPRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O/c1-21(2)9-15(7-12-3-6-17(22)25-10-12)27-20(28-21)14-8-13-4-5-16(23)18(24)19(13)26-11-14/h3-6,8,10-11,15H,7,9H2,1-2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine?
4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine has a molecular weight of 401.84 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-2-(7,8-difluoroquinolin-3-yl)-6,6-dimethyl-4,5-dihydro-1,3-oxazine is sourced from PubChem (CID 168729633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).