5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide

C18H16FN3O2 — CID 97259632

IUPAC5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide
SMILESCc1nc(C(=O)N[C@@H]2CCCOc3cc(F)ccc32)ccc1C#N
InChIInChI=1S/C18H16FN3O2/c1-11-12(10-20)4-7-16(21-11)18(23)22-15-3-2-8-24-17-9-13(19)5-6-14(15)17/h4-7,9,15H,2-3,8H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyCJHOKZIMXUYWEB-OAHLLOKOSA-N
MW325.34 g/mol
LogP3.04
Rot. Bonds2

About 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide

5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide (PubChem CID 97259632) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide
PubChem CID97259632
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide
SMILESCc1nc(C(=O)N[C@@H]2CCCOc3cc(F)ccc32)ccc1C#N
InChIInChI=1S/C18H16FN3O2/c1-11-12(10-20)4-7-16(21-11)18(23)22-15-3-2-8-24-17-9-13(19)5-6-14(15)17/h4-7,9,15H,2-3,8H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyCJHOKZIMXUYWEB-OAHLLOKOSA-N
XLogP3.04
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide (CID 97259632) is 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide is Cc1nc(C(=O)N[C@@H]2CCCOc3cc(F)ccc32)ccc1C#N.
What is the InChIKey of 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is CJHOKZIMXUYWEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-11-12(10-20)4-7-16(21-11)18(23)22-15-3-2-8-24-17-9-13(19)5-6-14(15)17/h4-7,9,15H,2-3,8H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide?
5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 325.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 97259632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).