6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C26H23ClFN3O4 — CID 134226347

IUPAC6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCCc1ncccc1-c1cc(Cl)ccc1OCC1CN(C(=O)c2cc3c(cc2F)OCC(=O)N3)C1
InChIInChI=1S/C26H23ClFN3O4/c1-2-21-17(4-3-7-29-21)18-8-16(27)5-6-23(18)34-13-15-11-31(12-15)26(33)19-9-22-24(10-20(19)28)35-14-25(32)30-22/h3-10,15H,2,11-14H2,1H3,(H,30,32)
InChIKeyLGXRZAASGKKRKF-UHFFFAOYSA-N
MW495.94 g/mol
LogP4.59
Rot. Bonds6

About 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226347) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226347
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCCc1ncccc1-c1cc(Cl)ccc1OCC1CN(C(=O)c2cc3c(cc2F)OCC(=O)N3)C1
InChIInChI=1S/C26H23ClFN3O4/c1-2-21-17(4-3-7-29-21)18-8-16(27)5-6-23(18)34-13-15-11-31(12-15)26(33)19-9-22-24(10-20(19)28)35-14-25(32)30-22/h3-10,15H,2,11-14H2,1H3,(H,30,32)
InChIKeyLGXRZAASGKKRKF-UHFFFAOYSA-N
XLogP4.59
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226347) is 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is CCc1ncccc1-c1cc(Cl)ccc1OCC1CN(C(=O)c2cc3c(cc2F)OCC(=O)N3)C1.
What is the InChIKey of 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is LGXRZAASGKKRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c1-2-21-17(4-3-7-29-21)18-8-16(27)5-6-23(18)34-13-15-11-31(12-15)26(33)19-9-22-24(10-20(19)28)35-14-25(32)30-22/h3-10,15H,2,11-14H2,1H3,(H,30,32).
What are the key properties of 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 495.94 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).