N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide

C23H28FN3O2 — CID 37016302

IUPACN-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O2/c1-18-5-2-3-6-21(18)23(29)25-12-11-22(28)27-14-4-13-26(15-16-27)17-19-7-9-20(24)10-8-19/h2-3,5-10H,4,11-17H2,1H3,(H,25,29)
InChIKeyDMNOLFIYDOBWSB-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.99
Rot. Bonds6

About N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide

N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide (PubChem CID 37016302) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide
PubChem CID37016302
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC NameN-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O2/c1-18-5-2-3-6-21(18)23(29)25-12-11-22(28)27-14-4-13-26(15-16-27)17-19-7-9-20(24)10-8-19/h2-3,5-10H,4,11-17H2,1H3,(H,25,29)
InChIKeyDMNOLFIYDOBWSB-UHFFFAOYSA-N
XLogP2.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide with MolForge

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Related Compounds

N-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 9077292
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 8967289
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 8868826
2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55550622
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide
CID 9109853
2-methyl-N-[3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 51269825
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
N-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]furan-2-carboxamide
CID 43044219
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
2-methyl-N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 134012928
N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 38991392

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide (CID 37016302) is N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide?
The InChIKey is DMNOLFIYDOBWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-18-5-2-3-6-21(18)23(29)25-12-11-22(28)27-14-4-13-26(15-16-27)17-19-7-9-20(24)10-8-19/h2-3,5-10H,4,11-17H2,1H3,(H,25,29).
What are the key properties of N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide?
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide has a molecular weight of 397.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 37016302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).