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

C24H28N4O2 — CID 11647101

IUPAC(2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIInChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyDXVUFDJAEHWWRG-KRWDZBQOSA-N
MW404.51 g/mol
LogP3.64
Rot. Bonds5

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

(2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 11647101) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID11647101
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIInChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)/t17-/m0/s1
InChIKeyDXVUFDJAEHWWRG-KRWDZBQOSA-N
XLogP3.64
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.64
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-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 11647101) is (2S)-8-[4-[3-(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-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O.
What is the InChIKey of (2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DXVUFDJAEHWWRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 404.51 g/mol, XLogP of 3.64, 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-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11647101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).