(2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone

C21H27FN4O2 — CID 90436653

IUPAC(2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone
SMILESCc1cnc(F)c(C(=O)c2cccc(N3CCCN(OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C21H27FN4O2/c1-15-13-16(20(22)23-14-15)19(27)17-7-5-8-18(24-17)25-9-6-10-26(12-11-25)28-21(2,3)4/h5,7-8,13-14H,6,9-12H2,1-4H3
InChIKeyQDXWWWCWXWJFKW-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.40
Rot. Bonds4

About (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone

(2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone (PubChem CID 90436653) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone
PubChem CID90436653
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name(2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone
SMILESCc1cnc(F)c(C(=O)c2cccc(N3CCCN(OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C21H27FN4O2/c1-15-13-16(20(22)23-14-15)19(27)17-7-5-8-18(24-17)25-9-6-10-26(12-11-25)28-21(2,3)4/h5,7-8,13-14H,6,9-12H2,1-4H3
InChIKeyQDXWWWCWXWJFKW-UHFFFAOYSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone?
The IUPAC name of (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone (CID 90436653) is (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone.
What is the SMILES notation for (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone?
The canonical SMILES for (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone is Cc1cnc(F)c(C(=O)c2cccc(N3CCCN(OC(C)(C)C)CC3)n2)c1.
What is the InChIKey of (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone?
The InChIKey is QDXWWWCWXWJFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-15-13-16(20(22)23-14-15)19(27)17-7-5-8-18(24-17)25-9-6-10-26(12-11-25)28-21(2,3)4/h5,7-8,13-14H,6,9-12H2,1-4H3.
What are the key properties of (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone?
(2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone has a molecular weight of 386.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methyl-3-pyridinyl)-[6-[4-[(2-methylpropan-2-yl)oxy]-1,4-diazepan-1-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 90436653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).