methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate

C23H17ClFN3O4 — CID 155295946

IUPACmethyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCCOc3ccc(F)cc32)ncc1-c1nc2c(Cl)cccc2o1
InChIInChI=1S/C23H17ClFN3O4/c1-30-23(29)14-11-20(28-8-3-9-31-18-7-6-13(25)10-17(18)28)26-12-15(14)22-27-21-16(24)4-2-5-19(21)32-22/h2,4-7,10-12H,3,8-9H2,1H3
InChIKeyXFCHFLKXJQQPDV-UHFFFAOYSA-N
MW453.86 g/mol
LogP5.39
Rot. Bonds3

About methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate

methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate (PubChem CID 155295946) has the molecular formula C23H17ClFN3O4 and a molecular weight of 453.86 g/mol. Its IUPAC name is methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
PubChem CID155295946
Molecular FormulaC23H17ClFN3O4
Molecular Weight453.86 g/mol
Exact Mass453.09
IUPAC Namemethyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCCOc3ccc(F)cc32)ncc1-c1nc2c(Cl)cccc2o1
InChIInChI=1S/C23H17ClFN3O4/c1-30-23(29)14-11-20(28-8-3-9-31-18-7-6-13(25)10-17(18)28)26-12-15(14)22-27-21-16(24)4-2-5-19(21)32-22/h2,4-7,10-12H,3,8-9H2,1H3
InChIKeyXFCHFLKXJQQPDV-UHFFFAOYSA-N
XLogP5.39
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.86
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate (CID 155295946) is methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate is COC(=O)c1cc(N2CCCOc3ccc(F)cc32)ncc1-c1nc2c(Cl)cccc2o1.
What is the InChIKey of methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?
The InChIKey is XFCHFLKXJQQPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O4/c1-30-23(29)14-11-20(28-8-3-9-31-18-7-6-13(25)10-17(18)28)26-12-15(14)22-27-21-16(24)4-2-5-19(21)32-22/h2,4-7,10-12H,3,8-9H2,1H3.
What are the key properties of methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate?
methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate has a molecular weight of 453.86 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chloro-1,3-benzoxazol-2-yl)-2-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carboxylate is sourced from PubChem (CID 155295946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).