[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C24H25FN4O2 — CID 55955807

IUPAC[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3cccnc3Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H25FN4O2/c1-31-21-10-8-20(9-11-21)28-13-4-14-29(16-15-28)24(30)22-7-3-12-26-23(22)27-19-6-2-5-18(25)17-19/h2-3,5-12,17H,4,13-16H2,1H3,(H,26,27)
InChIKeyMRLVIQBWFBXRMJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.33
Rot. Bonds5

About [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55955807) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55955807
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3cccnc3Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H25FN4O2/c1-31-21-10-8-20(9-11-21)28-13-4-14-29(16-15-28)24(30)22-7-3-12-26-23(22)27-19-6-2-5-18(25)17-19/h2-3,5-12,17H,4,13-16H2,1H3,(H,26,27)
InChIKeyMRLVIQBWFBXRMJ-UHFFFAOYSA-N
XLogP4.33
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluoroanilino)-3-pyridinyl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone
CID 166362766
[4-(3-methoxyphenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 38602896
[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575323
4-[2-(3-fluoroanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-one
CID 75422007
[2-(3-fluoroanilino)-3-pyridinyl]-(4-phenoxypiperidin-1-yl)methanone
CID 86833930
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124594605
[2-(4-ethoxyanilino)-3-pyridinyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112799406
[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 97077466
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pyridinyl]amino]benzenesulfonamide
CID 45258653
[2-(3,4-dimethoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 1431769

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55955807) is [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)c3cccnc3Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MRLVIQBWFBXRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-31-21-10-8-20(9-11-21)28-13-4-14-29(16-15-28)24(30)22-7-3-12-26-23(22)27-19-6-2-5-18(25)17-19/h2-3,5-12,17H,4,13-16H2,1H3,(H,26,27).
What are the key properties of [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 420.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55955807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).