[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C25H30FN3O3 — CID 55918263

IUPAC[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C25H30FN3O3/c1-32-23-9-7-22(8-10-23)27-13-2-14-28(18-17-27)25(31)20-11-15-29(16-12-20)24(30)19-3-5-21(26)6-4-19/h3-10,20H,2,11-18H2,1H3
InChIKeyJRRSQPQIZDUUPU-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.43
Rot. Bonds4

About [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55918263) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55918263
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C25H30FN3O3/c1-32-23-9-7-22(8-10-23)27-13-2-14-28(18-17-27)25(31)20-11-15-29(16-12-20)24(30)19-3-5-21(26)6-4-19/h3-10,20H,2,11-18H2,1H3
InChIKeyJRRSQPQIZDUUPU-UHFFFAOYSA-N
XLogP3.43
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 126023047
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 46688999
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 126058914
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918037
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72839491
(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one
CID 94631489
[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55917517
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyridin-2-one
CID 91955023

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55918263) is [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1.
What is the InChIKey of [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JRRSQPQIZDUUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-32-23-9-7-22(8-10-23)27-13-2-14-28(18-17-27)25(31)20-11-15-29(16-12-20)24(30)19-3-5-21(26)6-4-19/h3-10,20H,2,11-18H2,1H3.
What are the key properties of [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 439.53 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55918263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).