N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide

C20H22FN3O3 — CID 134312560

IUPACN-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Cc2ccnc(F)c2)c2c(n1)OCCO2
InChIInChI=1S/C20H22FN3O3/c21-17-11-13(6-7-22-17)10-14-12-16(24-20-18(14)26-8-9-27-20)19(25)23-15-4-2-1-3-5-15/h6-7,11-12,15H,1-5,8-10H2,(H,23,25)
InChIKeyCOXSDPHHCTUBBJ-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.04
Rot. Bonds4

About N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide

N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide (PubChem CID 134312560) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
PubChem CID134312560
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Cc2ccnc(F)c2)c2c(n1)OCCO2
InChIInChI=1S/C20H22FN3O3/c21-17-11-13(6-7-22-17)10-14-12-16(24-20-18(14)26-8-9-27-20)19(25)23-15-4-2-1-3-5-15/h6-7,11-12,15H,1-5,8-10H2,(H,23,25)
InChIKeyCOXSDPHHCTUBBJ-UHFFFAOYSA-N
XLogP3.04
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
CID 134312591
N-cyclohexyl-2-fluoropyridine-4-carboxamide
CID 59355741
7-[(3-fluoro-4-methylphenyl)methyl]-N-(oxan-4-yl)-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 146549623
N-cyclohexyl-2-fluoropyridine-4-carboxamide;1,1-diiodoethane
CID 144683851
2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide
CID 109298799
N-cycloheptyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307486
2-N-cycloheptyl-6-N-cyclohexylpyridine-2,6-dicarboxamide
CID 109095319
N-cycloheptyl-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311427
N-cyclohexyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298589
N-cyclohexyl-6-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carboxamide
CID 109322814
5-amino-N-cyclopentyl-1-ethylpyrazole-3-carboxamide
CID 117215420
2-N-cycloheptyl-6-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093881

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide?
The IUPAC name of N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide (CID 134312560) is N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide is O=C(NC1CCCCC1)c1cc(Cc2ccnc(F)c2)c2c(n1)OCCO2.
What is the InChIKey of N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide?
The InChIKey is COXSDPHHCTUBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-17-11-13(6-7-22-17)10-14-12-16(24-20-18(14)26-8-9-27-20)19(25)23-15-4-2-1-3-5-15/h6-7,11-12,15H,1-5,8-10H2,(H,23,25).
What are the key properties of N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide?
N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-8-[(2-fluoro-4-pyridinyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 134312560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).