(2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine

C17H20N2O — CID 668641

IUPAC(2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine
SMILESCCC1(CC)O[C@@H](c2cccnc2)Nc2ccccc21
InChIInChI=1S/C17H20N2O/c1-3-17(4-2)14-9-5-6-10-15(14)19-16(20-17)13-8-7-11-18-12-13/h5-12,16,19H,3-4H2,1-2H3/t16-/m0/s1
InChIKeyJCIABXDKKQKVHT-INIZCTEOSA-N
MW268.36 g/mol
LogP4.24
Rot. Bonds3

About (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine

(2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine (PubChem CID 668641) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name(2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine
PubChem CID668641
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine
SMILESCCC1(CC)O[C@@H](c2cccnc2)Nc2ccccc21
InChIInChI=1S/C17H20N2O/c1-3-17(4-2)14-9-5-6-10-15(14)19-16(20-17)13-8-7-11-18-12-13/h5-12,16,19H,3-4H2,1-2H3/t16-/m0/s1
InChIKeyJCIABXDKKQKVHT-INIZCTEOSA-N
XLogP4.24
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine (CID 668641) is (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine is CCC1(CC)O[C@@H](c2cccnc2)Nc2ccccc21.
What is the InChIKey of (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine?
The InChIKey is JCIABXDKKQKVHT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2O/c1-3-17(4-2)14-9-5-6-10-15(14)19-16(20-17)13-8-7-11-18-12-13/h5-12,16,19H,3-4H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine?
(2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine has a molecular weight of 268.36 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-diethyl-2-pyridin-3-yl-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 668641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).