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

C21H23F3N4O2 — CID 58911550

IUPAC(10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCc1ccc(Nc2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)c(OC(C)C)n1
InChIInChI=1S/C21H23F3N4O2/c1-11(2)30-19-16(5-4-12(3)26-19)27-13-8-14-17-10-25-6-7-28(17)20(29)18(14)15(9-13)21(22,23)24/h4-5,8-9,11,17,25,27H,6-7,10H2,1-3H3/t17-/m0/s1
InChIKeyIJHSSORMFKFUHP-KRWDZBQOSA-N
MW420.44 g/mol
LogP4.04
Rot. Bonds4

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

(10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 58911550) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is (10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID58911550
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name(10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCc1ccc(Nc2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)c(OC(C)C)n1
InChIInChI=1S/C21H23F3N4O2/c1-11(2)30-19-16(5-4-12(3)26-19)27-13-8-14-17-10-25-6-7-28(17)20(29)18(14)15(9-13)21(22,23)24/h4-5,8-9,11,17,25,27H,6-7,10H2,1-3H3/t17-/m0/s1
InChIKeyIJHSSORMFKFUHP-KRWDZBQOSA-N
XLogP4.04
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 58911550) is (10bR)-9-[(6-methyl-2-propan-2-yloxy-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-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is Cc1ccc(Nc2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)c(OC(C)C)n1.
What is the InChIKey of (10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is IJHSSORMFKFUHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-11(2)30-19-16(5-4-12(3)26-19)27-13-8-14-17-10-25-6-7-28(17)20(29)18(14)15(9-13)21(22,23)24/h4-5,8-9,11,17,25,27H,6-7,10H2,1-3H3/t17-/m0/s1.
What are the key properties of (10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 420.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 58911550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).