3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide

C27H23FN4O4 — CID 139356112

IUPAC3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1cccc(C(=O)NCc2cccc(F)n2)c1
InChIInChI=1S/C27H23FN4O4/c1-34-27-22(12-11-21(32-27)20-8-4-9-23-25(20)36-14-13-35-23)30-18-6-2-5-17(15-18)26(33)29-16-19-7-3-10-24(28)31-19/h2-12,15,30H,13-14,16H2,1H3,(H,29,33)
InChIKeyVMRXEGUHRBMRPR-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.74
Rot. Bonds7

About 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide

3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide (PubChem CID 139356112) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide
PubChem CID139356112
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1cccc(C(=O)NCc2cccc(F)n2)c1
InChIInChI=1S/C27H23FN4O4/c1-34-27-22(12-11-21(32-27)20-8-4-9-23-25(20)36-14-13-35-23)30-18-6-2-5-17(15-18)26(33)29-16-19-7-3-10-24(28)31-19/h2-12,15,30H,13-14,16H2,1H3,(H,29,33)
InChIKeyVMRXEGUHRBMRPR-UHFFFAOYSA-N
XLogP4.74
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylquinoline-4-carboxamide
CID 3914317
N-(sec-butyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
CID 5071619
N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
CID 5071625
3-(10-ethoxy-2-methyl-4-oxo-5,6-dihydro-2H-2,6-methano-1,3,5-benzoxadiazocin-3(4H)-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16003973
N-[(2,3-dimethoxyphenyl)methyl]-2,3-diphenylquinoxaline-6-carboxamide
CID 16033508
2,3-bis(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)quinoxaline-6-carboxamide
CID 22588013
N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
CID 155528699
2-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylphenyl)quinoline-4-carboxamide
CID 2105343
2-(3,4-dimethoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]quinoline-4-carboxamide
CID 1312751
(4-Fluorophenyl)-[1-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperidin-4-yl]methanone
CID 10159110
2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-4-carboxamide
CID 71566321
4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 134812708

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide (CID 139356112) is 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1cccc(C(=O)NCc2cccc(F)n2)c1.
What is the InChIKey of 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide?
The InChIKey is VMRXEGUHRBMRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-34-27-22(12-11-21(32-27)20-8-4-9-23-25(20)36-14-13-35-23)30-18-6-2-5-17(15-18)26(33)29-16-19-7-3-10-24(28)31-19/h2-12,15,30H,13-14,16H2,1H3,(H,29,33).
What are the key properties of 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide?
3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide has a molecular weight of 486.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 139356112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).