2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one

C29H28FN7O4 — CID 164749387

IUPAC2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(c(F)c4c3=O)CCCC5)c2CO)cc(Nc2cc3n(n2)CCOC3)c1=O
InChIInChI=1S/C29H28FN7O4/c1-34-14-17(12-22(28(34)39)32-24-13-18-16-41-11-10-37(18)33-24)19-6-7-31-27(21(19)15-38)36-9-8-35-23-5-3-2-4-20(23)25(30)26(35)29(36)40/h6-9,12-14,38H,2-5,10-11,15-16H2,1H3,(H,32,33)
InChIKeyQMVYJRNFLYIIIZ-UHFFFAOYSA-N
MW557.59 g/mol
LogP2.83
Rot. Bonds5

About 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one

2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one (PubChem CID 164749387) has the molecular formula C29H28FN7O4 and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
PubChem CID164749387
Molecular FormulaC29H28FN7O4
Molecular Weight557.59 g/mol
Exact Mass557.22
IUPAC Name2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(c(F)c4c3=O)CCCC5)c2CO)cc(Nc2cc3n(n2)CCOC3)c1=O
InChIInChI=1S/C29H28FN7O4/c1-34-14-17(12-22(28(34)39)32-24-13-18-16-41-11-10-37(18)33-24)19-6-7-31-27(21(19)15-38)36-9-8-35-23-5-3-2-4-20(23)25(30)26(35)29(36)40/h6-9,12-14,38H,2-5,10-11,15-16H2,1H3,(H,32,33)
InChIKeyQMVYJRNFLYIIIZ-UHFFFAOYSA-N
XLogP2.83
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one (CID 164749387) is 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2ccnc(-n3ccn4c5c(c(F)c4c3=O)CCCC5)c2CO)cc(Nc2cc3n(n2)CCOC3)c1=O.
What is the InChIKey of 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
The InChIKey is QMVYJRNFLYIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O4/c1-34-14-17(12-22(28(34)39)32-24-13-18-16-41-11-10-37(18)33-24)19-6-7-31-27(21(19)15-38)36-9-8-35-23-5-3-2-4-20(23)25(30)26(35)29(36)40/h6-9,12-14,38H,2-5,10-11,15-16H2,1H3,(H,32,33).
What are the key properties of 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one has a molecular weight of 557.59 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 164749387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).