1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

C23H21F2N5 — CID 146302005

IUPAC1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCC1(C)Nc2cc(F)c(-c3cccc4cc[nH]c34)c(F)c2-n2c(CC3CC3)nnc21
InChIInChI=1S/C23H21F2N5/c1-23(2)22-29-28-17(10-12-6-7-12)30(22)21-16(27-23)11-15(24)18(19(21)25)14-5-3-4-13-8-9-26-20(13)14/h3-5,8-9,11-12,26-27H,6-7,10H2,1-2H3
InChIKeyUVMQUZIIBANANQ-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.31
Rot. Bonds3

About 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146302005) has the molecular formula C23H21F2N5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146302005
Molecular FormulaC23H21F2N5
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCC1(C)Nc2cc(F)c(-c3cccc4cc[nH]c34)c(F)c2-n2c(CC3CC3)nnc21
InChIInChI=1S/C23H21F2N5/c1-23(2)22-29-28-17(10-12-6-7-12)30(22)21-16(27-23)11-15(24)18(19(21)25)14-5-3-4-13-8-9-26-20(13)14/h3-5,8-9,11-12,26-27H,6-7,10H2,1-2H3
InChIKeyUVMQUZIIBANANQ-UHFFFAOYSA-N
XLogP5.31
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146302005) is 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is CC1(C)Nc2cc(F)c(-c3cccc4cc[nH]c34)c(F)c2-n2c(CC3CC3)nnc21.
What is the InChIKey of 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is UVMQUZIIBANANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5/c1-23(2)22-29-28-17(10-12-6-7-12)30(22)21-16(27-23)11-15(24)18(19(21)25)14-5-3-4-13-8-9-26-20(13)14/h3-5,8-9,11-12,26-27H,6-7,10H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 405.45 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7,9-difluoro-8-(1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146302005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).