2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide

C24H20ClN5O2 — CID 139017408

IUPAC2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
SMILESN#Cc1c(NC(=O)c2ccccc2Cl)n(CC2CCOCC2)c2nc3ccccc3nc12
InChIInChI=1S/C24H20ClN5O2/c25-18-6-2-1-5-16(18)24(31)29-22-17(13-26)21-23(28-20-8-4-3-7-19(20)27-21)30(22)14-15-9-11-32-12-10-15/h1-8,15H,9-12,14H2,(H,29,31)
InChIKeyNIIRFNURMRXNDQ-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.79
Rot. Bonds4

About 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide

2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide (PubChem CID 139017408) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
PubChem CID139017408
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
SMILESN#Cc1c(NC(=O)c2ccccc2Cl)n(CC2CCOCC2)c2nc3ccccc3nc12
InChIInChI=1S/C24H20ClN5O2/c25-18-6-2-1-5-16(18)24(31)29-22-17(13-26)21-23(28-20-8-4-3-7-19(20)27-21)30(22)14-15-9-11-32-12-10-15/h1-8,15H,9-12,14H2,(H,29,31)
InChIKeyNIIRFNURMRXNDQ-UHFFFAOYSA-N
XLogP4.79
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide (CID 139017408) is 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide is N#Cc1c(NC(=O)c2ccccc2Cl)n(CC2CCOCC2)c2nc3ccccc3nc12.
What is the InChIKey of 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The InChIKey is NIIRFNURMRXNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c25-18-6-2-1-5-16(18)24(31)29-22-17(13-26)21-23(28-20-8-4-3-7-19(20)27-21)30(22)14-15-9-11-32-12-10-15/h1-8,15H,9-12,14H2,(H,29,31).
What are the key properties of 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide has a molecular weight of 445.91 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide is sourced from PubChem (CID 139017408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).