(7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

C16H24FN5O3 — CID 124789634

IUPAC(7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCOCCN1C[C@H](C(=O)O)CN2CCN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C16H24FN5O3/c1-25-5-4-20-8-12(15(23)24)9-21-2-3-22(11-14(21)10-20)16-18-6-13(17)7-19-16/h6-7,12,14H,2-5,8-11H2,1H3,(H,23,24)/t12-,14+/m0/s1
InChIKeyFMGPCDRHJPNRLP-GXTWGEPZSA-N
MW353.40 g/mol
LogP-0.23
Rot. Bonds5

About (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

(7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (PubChem CID 124789634) has the molecular formula C16H24FN5O3 and a molecular weight of 353.40 g/mol. Its IUPAC name is (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name(7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
PubChem CID124789634
Molecular FormulaC16H24FN5O3
Molecular Weight353.40 g/mol
Exact Mass353.19
IUPAC Name(7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESCOCCN1C[C@H](C(=O)O)CN2CCN(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C16H24FN5O3/c1-25-5-4-20-8-12(15(23)24)9-21-2-3-22(11-14(21)10-20)16-18-6-13(17)7-19-16/h6-7,12,14H,2-5,8-11H2,1H3,(H,23,24)/t12-,14+/m0/s1
InChIKeyFMGPCDRHJPNRLP-GXTWGEPZSA-N
XLogP-0.23
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The IUPAC name of (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (CID 124789634) is (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.
What is the SMILES notation for (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is COCCN1C[C@H](C(=O)O)CN2CCN(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The InChIKey is FMGPCDRHJPNRLP-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H24FN5O3/c1-25-5-4-20-8-12(15(23)24)9-21-2-3-22(11-14(21)10-20)16-18-6-13(17)7-19-16/h6-7,12,14H,2-5,8-11H2,1H3,(H,23,24)/t12-,14+/m0/s1.
What are the key properties of (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
(7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10aR)-2-(5-fluoropyrimidin-2-yl)-9-(2-methoxyethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 124789634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).