(2S)-8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one

C24H27FN4O2 — CID 11704501

IUPAC(2S)-8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIInChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeySDAMYSWGWHXMRT-INIZCTEOSA-N
MW422.50 g/mol
LogP3.78
Rot. Bonds5

About (2S)-8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one

(2S)-8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 11704501) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S)-8-[4-[3-(5-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-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID11704501
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(2S)-8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIInChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeySDAMYSWGWHXMRT-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-[4-[3-(5-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-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 11704501) is (2S)-8-[4-[3-(5-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-(5-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-(5-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]c4ccc(F)cc34)CC2)NC1=O.
What is the InChIKey of (2S)-8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is SDAMYSWGWHXMRT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (2S)-8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-8-[4-[3-(5-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-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11704501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).