(3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one

C20H25F2N5O2 — CID 158548971

IUPAC(3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one
SMILESCc1nnc2c(NCCCCCC(=O)[C@@H](O)C(C)C)nc3cc(F)c(F)cc3n12
InChIInChI=1S/C20H25F2N5O2/c1-11(2)18(29)17(28)7-5-4-6-8-23-19-20-26-25-12(3)27(20)16-10-14(22)13(21)9-15(16)24-19/h9-11,18,29H,4-8H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyANAXMLVJNLIISL-SFHVURJKSA-N
MW405.45 g/mol
LogP3.42
Rot. Bonds9

About (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one

(3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one (PubChem CID 158548971) has the molecular formula C20H25F2N5O2 and a molecular weight of 405.45 g/mol. Its IUPAC name is (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one.

Molecular Properties

Compound Name(3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one
PubChem CID158548971
Molecular FormulaC20H25F2N5O2
Molecular Weight405.45 g/mol
Exact Mass405.20
IUPAC Name(3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one
SMILESCc1nnc2c(NCCCCCC(=O)[C@@H](O)C(C)C)nc3cc(F)c(F)cc3n12
InChIInChI=1S/C20H25F2N5O2/c1-11(2)18(29)17(28)7-5-4-6-8-23-19-20-26-25-12(3)27(20)16-10-14(22)13(21)9-15(16)24-19/h9-11,18,29H,4-8H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyANAXMLVJNLIISL-SFHVURJKSA-N
XLogP3.42
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one?
The IUPAC name of (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one (CID 158548971) is (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one.
What is the SMILES notation for (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one?
The canonical SMILES for (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one is Cc1nnc2c(NCCCCCC(=O)[C@@H](O)C(C)C)nc3cc(F)c(F)cc3n12.
What is the InChIKey of (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one?
The InChIKey is ANAXMLVJNLIISL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25F2N5O2/c1-11(2)18(29)17(28)7-5-4-6-8-23-19-20-26-25-12(3)27(20)16-10-14(22)13(21)9-15(16)24-19/h9-11,18,29H,4-8H2,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one?
(3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one has a molecular weight of 405.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one is sourced from PubChem (CID 158548971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).