N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide

C31H30FN3O3 — CID 4317031

IUPACN-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C31H30FN3O3/c1-3-4-19-33(31(37)24-10-5-6-11-25(24)32)21-29(36)35-27-13-8-7-12-26(27)34-20-9-14-28(34)30(35)22-15-17-23(38-2)18-16-22/h5-18,20,30H,3-4,19,21H2,1-2H3
InChIKeyYWFJMLZENKAFTR-UHFFFAOYSA-N
MW511.60 g/mol
LogP6.00
Rot. Bonds8

About N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide

N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (PubChem CID 4317031) has the molecular formula C31H30FN3O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
PubChem CID4317031
Molecular FormulaC31H30FN3O3
Molecular Weight511.60 g/mol
Exact Mass511.23
IUPAC NameN-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C31H30FN3O3/c1-3-4-19-33(31(37)24-10-5-6-11-25(24)32)21-29(36)35-27-13-8-7-12-26(27)34-20-9-14-28(34)30(35)22-15-17-23(38-2)18-16-22/h5-18,20,30H,3-4,19,21H2,1-2H3
InChIKeyYWFJMLZENKAFTR-UHFFFAOYSA-N
XLogP6.00
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (CID 4317031) is N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccccc1F.
What is the InChIKey of N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is YWFJMLZENKAFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3/c1-3-4-19-33(31(37)24-10-5-6-11-25(24)32)21-29(36)35-27-13-8-7-12-26(27)34-20-9-14-28(34)30(35)22-15-17-23(38-2)18-16-22/h5-18,20,30H,3-4,19,21H2,1-2H3.
What are the key properties of N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?
N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 511.60 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4317031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).