(2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one

C24H27FN4O2 — CID 11539056

IUPAC(2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c(F)cccc34)CC2)NC1=O
InChIInChI=1S/C24H27FN4O2/c1-16-24(30)27-20-8-3-9-21(23(20)31-16)29-13-11-28(12-14-29)10-4-5-17-15-26-22-18(17)6-2-7-19(22)25/h2-3,6-9,15-16,26H,4-5,10-14H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyLWSDEDAXDVTMTG-INIZCTEOSA-N
MW422.50 g/mol
LogP3.78
Rot. Bonds5

About (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one

(2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 11539056) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID11539056
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c(F)cccc34)CC2)NC1=O
InChIInChI=1S/C24H27FN4O2/c1-16-24(30)27-20-8-3-9-21(23(20)31-16)29-13-11-28(12-14-29)10-4-5-17-15-26-22-18(17)6-2-7-19(22)25/h2-3,6-9,15-16,26H,4-5,10-14H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyLWSDEDAXDVTMTG-INIZCTEOSA-N
XLogP3.78
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

Lensiprazine
CID 9954003
3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-1H-indole
CID 3504099
6-[2-[4-(2-methyl-1H-indol-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 9977716
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 9999722
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-aminomethyl-phenyl)-piperazin-1-yl]-ethanone
CID 10250834
7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10387420
5-Fluoro-6-{2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl}-4H-benzo[1,4]-oxazin-3-one
CID 10454806
8-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10454807
6-[2-[4-(7-fluoro-2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10477223
4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 10530035
3-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-7-fluoro-1H-indole
CID 11552981
3-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-5-fluoro-1H-indole
CID 11596369

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 11539056) is (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c(F)cccc34)CC2)NC1=O.
What is the InChIKey of (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LWSDEDAXDVTMTG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16-24(30)27-20-8-3-9-21(23(20)31-16)29-13-11-28(12-14-29)10-4-5-17-15-26-22-18(17)6-2-7-19(22)25/h2-3,6-9,15-16,26H,4-5,10-14H2,1H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 422.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[4-[3-(7-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11539056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).