6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one

C22H20FN5O2 — CID 87412074

IUPAC6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCCO2)cc1
InChIInChI=1S/C22H20FN5O2/c1-24-16-6-4-15(5-7-16)20-14-28(10-3-11-30-20)22-26-19(12-21(29)27(22)2)17-8-9-25-13-18(17)23/h4-9,12-13,20H,3,10-11,14H2,2H3/t20-/m1/s1
InChIKeyKMSJMFSAPBVUIT-HXUWFJFHSA-N
MW405.43 g/mol
LogP3.50
Rot. Bonds3

About 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one

6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one (PubChem CID 87412074) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one
PubChem CID87412074
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCCO2)cc1
InChIInChI=1S/C22H20FN5O2/c1-24-16-6-4-15(5-7-16)20-14-28(10-3-11-30-20)22-26-19(12-21(29)27(22)2)17-8-9-25-13-18(17)23/h4-9,12-13,20H,3,10-11,14H2,2H3/t20-/m1/s1
InChIKeyKMSJMFSAPBVUIT-HXUWFJFHSA-N
XLogP3.50
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one (CID 87412074) is 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCCO2)cc1.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one?
The InChIKey is KMSJMFSAPBVUIT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-24-16-6-4-15(5-7-16)20-14-28(10-3-11-30-20)22-26-19(12-21(29)27(22)2)17-8-9-25-13-18(17)23/h4-9,12-13,20H,3,10-11,14H2,2H3/t20-/m1/s1.
What are the key properties of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one has a molecular weight of 405.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 87412074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).