4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole

C22H20FN5O2 — CID 659623

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
SMILESFc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIInChI=1S/C22H20FN5O2/c23-15-2-3-17-16(10-15)20-21(26-17)22(25-12-24-20)28-7-5-27(6-8-28)11-14-1-4-18-19(9-14)30-13-29-18/h1-4,9-10,12,26H,5-8,11,13H2
InChIKeyHBVIUQRSDMYKQV-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.30
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole (PubChem CID 659623) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
PubChem CID659623
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
SMILESFc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
InChIInChI=1S/C22H20FN5O2/c23-15-2-3-17-16(10-15)20-21(26-17)22(25-12-24-20)28-7-5-27(6-8-28)11-14-1-4-18-19(9-14)30-13-29-18/h1-4,9-10,12,26H,5-8,11,13H2
InChIKeyHBVIUQRSDMYKQV-UHFFFAOYSA-N
XLogP3.30
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole (CID 659623) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole is Fc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole?
The InChIKey is HBVIUQRSDMYKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-15-2-3-17-16(10-15)20-21(26-17)22(25-12-24-20)28-7-5-27(6-8-28)11-14-1-4-18-19(9-14)30-13-29-18/h1-4,9-10,12,26H,5-8,11,13H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole has a molecular weight of 405.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 659623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).