2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one

C22H26FN3O2 — CID 51292516

IUPAC2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C22H26FN3O2/c1-15-20-18(4-2-5-19(20)27)24-21(15)22(28)26-11-3-10-25(12-13-26)14-16-6-8-17(23)9-7-16/h6-9,24H,2-5,10-14H2,1H3
InChIKeyPAYCHKDAHCJNFX-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.33
Rot. Bonds3

About 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one

2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 51292516) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
PubChem CID51292516
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCc1c(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C22H26FN3O2/c1-15-20-18(4-2-5-19(20)27)24-21(15)22(28)26-11-3-10-25(12-13-26)14-16-6-8-17(23)9-7-16/h6-9,24H,2-5,10-14H2,1H3
InChIKeyPAYCHKDAHCJNFX-UHFFFAOYSA-N
XLogP3.33
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one with MolForge

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Related Compounds

3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 34740755
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 32522716
N-(1-benzylpiperidin-4-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 37345240
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929955
3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
CID 24515286
3-methyl-2-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 38504479
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 78880516
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
2-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 163309176
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one (CID 51292516) is 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is Cc1c(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is PAYCHKDAHCJNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-15-20-18(4-2-5-19(20)27)24-21(15)22(28)26-11-3-10-25(12-13-26)14-16-6-8-17(23)9-7-16/h6-9,24H,2-5,10-14H2,1H3.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one?
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 383.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 51292516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).