(4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone

C22H20ClF2N5O — CID 90038389

IUPAC(4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2nc3cc(F)c(F)cc3nc2NC2CC2)CC1
InChIInChI=1S/C22H20ClF2N5O/c23-14-3-1-13(2-4-14)22(31)30-9-7-29(8-10-30)21-20(26-15-5-6-15)27-18-11-16(24)17(25)12-19(18)28-21/h1-4,11-12,15H,5-10H2,(H,26,27)
InChIKeyRUPHGVVYQYDZJQ-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.10
Rot. Bonds4

About (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone (PubChem CID 90038389) has the molecular formula C22H20ClF2N5O and a molecular weight of 443.89 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone
PubChem CID90038389
Molecular FormulaC22H20ClF2N5O
Molecular Weight443.89 g/mol
Exact Mass443.13
IUPAC Name(4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2nc3cc(F)c(F)cc3nc2NC2CC2)CC1
InChIInChI=1S/C22H20ClF2N5O/c23-14-3-1-13(2-4-14)22(31)30-9-7-29(8-10-30)21-20(26-15-5-6-15)27-18-11-16(24)17(25)12-19(18)28-21/h1-4,11-12,15H,5-10H2,(H,26,27)
InChIKeyRUPHGVVYQYDZJQ-UHFFFAOYSA-N
XLogP4.10
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone (CID 90038389) is (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(c2nc3cc(F)c(F)cc3nc2NC2CC2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone?
The InChIKey is RUPHGVVYQYDZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O/c23-14-3-1-13(2-4-14)22(31)30-9-7-29(8-10-30)21-20(26-15-5-6-15)27-18-11-16(24)17(25)12-19(18)28-21/h1-4,11-12,15H,5-10H2,(H,26,27).
What are the key properties of (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone has a molecular weight of 443.89 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[3-(cyclopropylamino)-6,7-difluoroquinoxalin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90038389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).