N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H19FN2O4 — CID 139362396

IUPACN-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccnc(F)c1)C1COc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C22H19FN2O4/c23-21-10-16(8-9-24-21)12-25-22(26)20-14-28-18-7-6-17(11-19(18)29-20)27-13-15-4-2-1-3-5-15/h1-11,20H,12-14H2,(H,25,26)
InChIKeyDHPYDWNYBFBXBA-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.26
Rot. Bonds6

About N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 139362396) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID139362396
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC NameN-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccnc(F)c1)C1COc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C22H19FN2O4/c23-21-10-16(8-9-24-21)12-25-22(26)20-14-28-18-7-6-17(11-19(18)29-20)27-13-15-4-2-1-3-5-15/h1-11,20H,12-14H2,(H,25,26)
InChIKeyDHPYDWNYBFBXBA-UHFFFAOYSA-N
XLogP3.26
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.26
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

6-phenylmethoxy-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139362389
N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55904380
(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139348002
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
N-[[3-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47087961
N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
CID 139362356
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 125149392
(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52506735
3-[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-4-ylpropanamide
CID 156622032
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine
CID 139348013
1-(furan-2-ylmethyl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-4-carboxamide
CID 153328855

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 139362396) is N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1ccnc(F)c1)C1COc2ccc(OCc3ccccc3)cc2O1.
What is the InChIKey of N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DHPYDWNYBFBXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4/c23-21-10-16(8-9-24-21)12-25-22(26)20-14-28-18-7-6-17(11-19(18)29-20)27-13-15-4-2-1-3-5-15/h1-11,20H,12-14H2,(H,25,26).
What are the key properties of N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-pyridinyl)methyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 139362396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).