4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C20H21ClN2O5 — CID 67072017

IUPAC4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC(COC1CCCCO1)N2c1ncccc1Cl
InChIInChI=1S/C20H21ClN2O5/c21-15-6-4-9-22-19(15)23-13(11-27-17-8-1-2-10-26-17)12-28-18-14(20(24)25)5-3-7-16(18)23/h3-7,9,13,17H,1-2,8,10-12H2,(H,24,25)
InChIKeyFQBKKUFBZTYEHR-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.88
Rot. Bonds5

About 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 67072017) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID67072017
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC(COC1CCCCO1)N2c1ncccc1Cl
InChIInChI=1S/C20H21ClN2O5/c21-15-6-4-9-22-19(15)23-13(11-27-17-8-1-2-10-26-17)12-28-18-14(20(24)25)5-3-7-16(18)23/h3-7,9,13,17H,1-2,8,10-12H2,(H,24,25)
InChIKeyFQBKKUFBZTYEHR-UHFFFAOYSA-N
XLogP3.88
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 67072017) is 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cccc2c1OCC(COC1CCCCO1)N2c1ncccc1Cl.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is FQBKKUFBZTYEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c21-15-6-4-9-22-19(15)23-13(11-27-17-8-1-2-10-26-17)12-28-18-14(20(24)25)5-3-7-16(18)23/h3-7,9,13,17H,1-2,8,10-12H2,(H,24,25).
What are the key properties of 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 404.85 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 67072017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).