(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate

C19H23ClN2O4 — CID 14719859

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate
SMILESCC1Oc2c(C(=O)OC3CC4CCC(C3)N4C)cc(Cl)cc2N(C)C1=O
InChIInChI=1S/C19H23ClN2O4/c1-10-18(23)22(3)16-7-11(20)6-15(17(16)25-10)19(24)26-14-8-12-4-5-13(9-14)21(12)2/h6-7,10,12-14H,4-5,8-9H2,1-3H3
InChIKeyBXOOFZCPRYVGNL-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.87
Rot. Bonds2

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate (PubChem CID 14719859) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate
PubChem CID14719859
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate
SMILESCC1Oc2c(C(=O)OC3CC4CCC(C3)N4C)cc(Cl)cc2N(C)C1=O
InChIInChI=1S/C19H23ClN2O4/c1-10-18(23)22(3)16-7-11(20)6-15(17(16)25-10)19(24)26-14-8-12-4-5-13(9-14)21(12)2/h6-7,10,12-14H,4-5,8-9H2,1-3H3
InChIKeyBXOOFZCPRYVGNL-UHFFFAOYSA-N
XLogP2.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate (CID 14719859) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate is CC1Oc2c(C(=O)OC3CC4CCC(C3)N4C)cc(Cl)cc2N(C)C1=O.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate?
The InChIKey is BXOOFZCPRYVGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-10-18(23)22(3)16-7-11(20)6-15(17(16)25-10)19(24)26-14-8-12-4-5-13(9-14)21(12)2/h6-7,10,12-14H,4-5,8-9H2,1-3H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 14719859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).