(2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone

C22H20ClF2N5O — CID 90037628

IUPAC(2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)ccc(F)c1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H20ClF2N5O/c23-19-15(25)8-7-14(24)18(19)22(31)30-11-9-29(10-12-30)21-20(26-13-5-6-13)27-16-3-1-2-4-17(16)28-21/h1-4,7-8,13H,5-6,9-12H2,(H,26,27)
InChIKeyBFEOWGGRKNFYQP-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.10
Rot. Bonds4

About (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone

(2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone (PubChem CID 90037628) has the molecular formula C22H20ClF2N5O and a molecular weight of 443.89 g/mol. Its IUPAC name is (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone
PubChem CID90037628
Molecular FormulaC22H20ClF2N5O
Molecular Weight443.89 g/mol
Exact Mass443.13
IUPAC Name(2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)ccc(F)c1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H20ClF2N5O/c23-19-15(25)8-7-14(24)18(19)22(31)30-11-9-29(10-12-30)21-20(26-13-5-6-13)27-16-3-1-2-4-17(16)28-21/h1-4,7-8,13H,5-6,9-12H2,(H,26,27)
InChIKeyBFEOWGGRKNFYQP-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone (CID 90037628) is (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone is O=C(c1c(F)ccc(F)c1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1.
What is the InChIKey of (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
The InChIKey is BFEOWGGRKNFYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O/c23-19-15(25)8-7-14(24)18(19)22(31)30-11-9-29(10-12-30)21-20(26-13-5-6-13)27-16-3-1-2-4-17(16)28-21/h1-4,7-8,13H,5-6,9-12H2,(H,26,27).
What are the key properties of (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone?
(2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-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 (2-chloro-3,6-difluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90037628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).