7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide

C20H16ClFN4O2 — CID 121257541

IUPAC7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
SMILESO=C(Nc1ccncc1F)N1CCCOc2ccc(-c3cccc(Cl)c3)nc21
InChIInChI=1S/C20H16ClFN4O2/c21-14-4-1-3-13(11-14)16-5-6-18-19(24-16)26(9-2-10-28-18)20(27)25-17-7-8-23-12-15(17)22/h1,3-8,11-12H,2,9-10H2,(H,23,25,27)
InChIKeyNVEJYDFQJHRRKL-UHFFFAOYSA-N
MW398.83 g/mol
LogP4.76
Rot. Bonds2

About 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide

7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide (PubChem CID 121257541) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
PubChem CID121257541
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Name7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
SMILESO=C(Nc1ccncc1F)N1CCCOc2ccc(-c3cccc(Cl)c3)nc21
InChIInChI=1S/C20H16ClFN4O2/c21-14-4-1-3-13(11-14)16-5-6-18-19(24-16)26(9-2-10-28-18)20(27)25-17-7-8-23-12-15(17)22/h1,3-8,11-12H,2,9-10H2,(H,23,25,27)
InChIKeyNVEJYDFQJHRRKL-UHFFFAOYSA-N
XLogP4.76
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
The IUPAC name of 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide (CID 121257541) is 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide.
What is the SMILES notation for 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
The canonical SMILES for 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide is O=C(Nc1ccncc1F)N1CCCOc2ccc(-c3cccc(Cl)c3)nc21.
What is the InChIKey of 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
The InChIKey is NVEJYDFQJHRRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c21-14-4-1-3-13(11-14)16-5-6-18-19(24-16)26(9-2-10-28-18)20(27)25-17-7-8-23-12-15(17)22/h1,3-8,11-12H,2,9-10H2,(H,23,25,27).
What are the key properties of 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?
7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide has a molecular weight of 398.83 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 121257541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).