(10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

C19H19F3N4O2 — CID 11486159

IUPAC(10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCOc1ncccc1Nc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C19H19F3N4O2/c1-2-28-17-14(4-3-5-24-17)25-11-8-12-15-10-23-6-7-26(15)18(27)16(12)13(9-11)19(20,21)22/h3-5,8-9,15,23,25H,2,6-7,10H2,1H3/t15-/m0/s1
InChIKeyMMOZJWIBIQAXFM-HNNXBMFYSA-N
MW392.38 g/mol
LogP3.34
Rot. Bonds4

About (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

(10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 11486159) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID11486159
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name(10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCOc1ncccc1Nc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C19H19F3N4O2/c1-2-28-17-14(4-3-5-24-17)25-11-8-12-15-10-23-6-7-26(15)18(27)16(12)13(9-11)19(20,21)22/h3-5,8-9,15,23,25H,2,6-7,10H2,1H3/t15-/m0/s1
InChIKeyMMOZJWIBIQAXFM-HNNXBMFYSA-N
XLogP3.34
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 11486159) is (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is CCOc1ncccc1Nc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21.
What is the InChIKey of (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is MMOZJWIBIQAXFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-2-28-17-14(4-3-5-24-17)25-11-8-12-15-10-23-6-7-26(15)18(27)16(12)13(9-11)19(20,21)22/h3-5,8-9,15,23,25H,2,6-7,10H2,1H3/t15-/m0/s1.
What are the key properties of (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 392.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-[(2-ethoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 11486159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).