7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one

C24H27FN4O2 — CID 58748799

IUPAC7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIInChI=1S/C24H27FN4O2/c1-27-21-6-4-7-22(23(21)31-24(27)30)29-13-11-28(12-14-29)10-3-2-5-17-16-26-20-9-8-18(25)15-19(17)20/h4,6-9,15-16,26H,2-3,5,10-14H2,1H3
InChIKeyJFGNCMQLKSGHLU-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.90
Rot. Bonds6

About 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one

7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 58748799) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID58748799
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIInChI=1S/C24H27FN4O2/c1-27-21-6-4-7-22(23(21)31-24(27)30)29-13-11-28(12-14-29)10-3-2-5-17-16-26-20-9-8-18(25)15-19(17)20/h4,6-9,15-16,26H,2-3,5,10-14H2,1H3
InChIKeyJFGNCMQLKSGHLU-UHFFFAOYSA-N
XLogP3.90
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

Lensiprazine
CID 9954003
6-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-1,3-benzoxazol-2(3H)-one
CID 23647547
3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-1H-indole
CID 3504099
4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 10530035
3-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11464427
(S)-8-{4-[3-(5-Fluoro-1H-indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 11704501
7-{4-[4-(4-Fluoro-phenyl)-pyridin-2-ylmethyl]-piperazin-1-yl}-3H-benzooxazol-2-one
CID 15410410
(S)-8-{4-[3-(7-Fluoro-1H-indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 11539056
(R)-8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 11574985
(S)-8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 11647101
8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 11675785
8-{4-[3-(1H-Indol-3-yl)-propyl]-piperazin-1-yl}-4H-benzo[1,4]oxazin-3-one
CID 11696788

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one (CID 58748799) is 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2c(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)cccc21.
What is the InChIKey of 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is JFGNCMQLKSGHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-27-21-6-4-7-22(23(21)31-24(27)30)29-13-11-28(12-14-29)10-3-2-5-17-16-26-20-9-8-18(25)15-19(17)20/h4,6-9,15-16,26H,2-3,5,10-14H2,1H3.
What are the key properties of 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one?
7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 422.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 58748799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).