(10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one

C18H18F3N5O2 — CID 163744653

IUPAC(10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one
SMILESCOc1ncccc1Nc1cc(C(F)(F)F)c2c(c1)[C@]1(N)CNCCN1C2=O
InChIInChI=1S/C18H18F3N5O2/c1-28-15-13(3-2-4-24-15)25-10-7-11-14(12(8-10)18(19,20)21)16(27)26-6-5-23-9-17(11,26)22/h2-4,7-8,23,25H,5-6,9,22H2,1H3/t17-/m0/s1
InChIKeyLKTWHZJQGRHANK-KRWDZBQOSA-N
MW393.37 g/mol
LogP2.02
Rot. Bonds3

About (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one

(10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one (PubChem CID 163744653) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one
PubChem CID163744653
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name(10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one
SMILESCOc1ncccc1Nc1cc(C(F)(F)F)c2c(c1)[C@]1(N)CNCCN1C2=O
InChIInChI=1S/C18H18F3N5O2/c1-28-15-13(3-2-4-24-15)25-10-7-11-14(12(8-10)18(19,20)21)16(27)26-6-5-23-9-17(11,26)22/h2-4,7-8,23,25H,5-6,9,22H2,1H3/t17-/m0/s1
InChIKeyLKTWHZJQGRHANK-KRWDZBQOSA-N
XLogP2.02
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(2-methoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86295254
N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408059
N-[3-[6-[(1S)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408138
N-[3-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408193
N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90409412
N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90442606
3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]benzamide
CID 90461389
3-[(2-Ethoxyphenyl)amino]-2-pyridin-3-ylisoindolin-1-one
CID 3235771
N-[[6-(difluoromethoxy)pyridin-3-yl]methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
CID 44552811
N-[4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510334
N-[4-[(6-methoxy-3-pyridinyl)carbamoyl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 57510791
US10233182, Example 25
CID 118417402

Frequently Asked Questions

What is the IUPAC name of (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one?
The IUPAC name of (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one (CID 163744653) is (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one.
What is the SMILES notation for (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one?
The canonical SMILES for (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one is COc1ncccc1Nc1cc(C(F)(F)F)c2c(c1)[C@]1(N)CNCCN1C2=O.
What is the InChIKey of (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one?
The InChIKey is LKTWHZJQGRHANK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-28-15-13(3-2-4-24-15)25-10-7-11-14(12(8-10)18(19,20)21)16(27)26-6-5-23-9-17(11,26)22/h2-4,7-8,23,25H,5-6,9,22H2,1H3/t17-/m0/s1.
What are the key properties of (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one?
(10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one has a molecular weight of 393.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-10b-amino-9-[(2-methoxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one is sourced from PubChem (CID 163744653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).