(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone

C22H21ClFN5O — CID 90038318

IUPAC(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H21ClFN5O/c23-17-8-5-14(24)13-16(17)22(30)29-11-9-28(10-12-29)21-20(25-15-6-7-15)26-18-3-1-2-4-19(18)27-21/h1-5,8,13,15H,6-7,9-12H2,(H,25,26)
InChIKeyVOAFWOVVSJTBMA-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.96
Rot. Bonds4

About (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone

(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone (PubChem CID 90038318) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone
PubChem CID90038318
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H21ClFN5O/c23-17-8-5-14(24)13-16(17)22(30)29-11-9-28(10-12-29)21-20(25-15-6-7-15)26-18-3-1-2-4-19(18)27-21/h1-5,8,13,15H,6-7,9-12H2,(H,25,26)
InChIKeyVOAFWOVVSJTBMA-UHFFFAOYSA-N
XLogP3.96
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone (CID 90038318) is (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone is O=C(c1cc(F)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1.
What is the InChIKey of (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
The InChIKey is VOAFWOVVSJTBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-17-8-5-14(24)13-16(17)22(30)29-11-9-28(10-12-29)21-20(25-15-6-7-15)26-18-3-1-2-4-19(18)27-21/h1-5,8,13,15H,6-7,9-12H2,(H,25,26).
What are the key properties of (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone has a molecular weight of 425.90 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90038318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).