(7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide

C22H22FN3O4 — CID 92761730

IUPAC(7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
SMILESC[C@@H]1CN2C(=O)CN(C(=O)Nc3cc(F)cc4c3OCOC4)C[C@H]2c2ccccc21
InChIInChI=1S/C22H22FN3O4/c1-13-8-26-19(17-5-3-2-4-16(13)17)9-25(10-20(26)27)22(28)24-18-7-15(23)6-14-11-29-12-30-21(14)18/h2-7,13,19H,8-12H2,1H3,(H,24,28)/t13-,19+/m1/s1
InChIKeyJHRCJLVXXTVFBR-YJYMSZOUSA-N
MW411.43 g/mol
LogP3.23
Rot. Bonds1

About (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide

(7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide (PubChem CID 92761730) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
PubChem CID92761730
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
SMILESC[C@@H]1CN2C(=O)CN(C(=O)Nc3cc(F)cc4c3OCOC4)C[C@H]2c2ccccc21
InChIInChI=1S/C22H22FN3O4/c1-13-8-26-19(17-5-3-2-4-16(13)17)9-25(10-20(26)27)22(28)24-18-7-15(23)6-14-11-29-12-30-21(14)18/h2-7,13,19H,8-12H2,1H3,(H,24,28)/t13-,19+/m1/s1
InChIKeyJHRCJLVXXTVFBR-YJYMSZOUSA-N
XLogP3.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
CID 46103775
(7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 92761612
(7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
CID 92760438
6-fluoro-N-methyl-4H-1,3-benzodioxin-8-amine;hydrochloride
CID 67416939
1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea
CID 23582105
(2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95347335
4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 59987432
(6-fluoro-4H-1,3-benzodioxin-8-yl)-(4-methylpiperazin-1-yl)methanone
CID 139562785
(4-benzylpiperazin-1-yl)-(6-fluoro-4H-1,3-benzodioxin-8-yl)methanone
CID 139562777
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 60513202
methyl 4-[[(11bS)-8-fluoro-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl]amino]benzoate
CID 92760872
(3R)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hydroxypiperidine-1-carboxamide
CID 94124395

Frequently Asked Questions

What is the IUPAC name of (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide (CID 92761730) is (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide is C[C@@H]1CN2C(=O)CN(C(=O)Nc3cc(F)cc4c3OCOC4)C[C@H]2c2ccccc21.
What is the InChIKey of (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is JHRCJLVXXTVFBR-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13-8-26-19(17-5-3-2-4-16(13)17)9-25(10-20(26)27)22(28)24-18-7-15(23)6-14-11-29-12-30-21(14)18/h2-7,13,19H,8-12H2,1H3,(H,24,28)/t13-,19+/m1/s1.
What are the key properties of (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?
(7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 92761730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).