N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide

C24H30FN3O3 — CID 134046871

IUPACN-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
SMILESCOc1ccc(C(CC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)NC(C)=O)cc1
InChIInChI=1S/C24H30FN3O3/c1-18(29)26-23(20-6-10-22(31-2)11-7-20)16-24(30)28-13-3-12-27(14-15-28)17-19-4-8-21(25)9-5-19/h4-11,23H,3,12-17H2,1-2H3,(H,26,29)
InChIKeyPCTMQVCQLJCHNI-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.14
Rot. Bonds7

About N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide

N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide (PubChem CID 134046871) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
PubChem CID134046871
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC NameN-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
SMILESCOc1ccc(C(CC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)NC(C)=O)cc1
InChIInChI=1S/C24H30FN3O3/c1-18(29)26-23(20-6-10-22(31-2)11-7-20)16-24(30)28-13-3-12-27(14-15-28)17-19-4-8-21(25)9-5-19/h4-11,23H,3,12-17H2,1-2H3,(H,26,29)
InChIKeyPCTMQVCQLJCHNI-UHFFFAOYSA-N
XLogP3.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
CID 55919317
N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617564
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
N-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94818625
N-[1-(4-chlorophenyl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]acetamide
CID 47008551
1-[(4-fluorophenyl)methyl]-N-[1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 46776533
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
N-[(1R)-1-(4-chlorophenyl)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 25477270
N-[(1R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 32684720
N-[(1S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 32684724
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide (CID 134046871) is N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide is COc1ccc(C(CC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)NC(C)=O)cc1.
What is the InChIKey of N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide?
The InChIKey is PCTMQVCQLJCHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-18(29)26-23(20-6-10-22(31-2)11-7-20)16-24(30)28-13-3-12-27(14-15-28)17-19-4-8-21(25)9-5-19/h4-11,23H,3,12-17H2,1-2H3,(H,26,29).
What are the key properties of N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide?
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide has a molecular weight of 427.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 134046871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).