N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide

C21H21F2N3O3 — CID 46103772

IUPACN-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
SMILESCC1CN2C(=O)CN(C(=O)Nc3ccccc3OC(F)F)CC2c2ccccc21
InChIInChI=1S/C21H21F2N3O3/c1-13-10-26-17(15-7-3-2-6-14(13)15)11-25(12-19(26)27)21(28)24-16-8-4-5-9-18(16)29-20(22)23/h2-9,13,17,20H,10-12H2,1H3,(H,24,28)
InChIKeyBGYJJKIEHGHHGO-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.82
Rot. Bonds3

About N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide

N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide (PubChem CID 46103772) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
PubChem CID46103772
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC NameN-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
SMILESCC1CN2C(=O)CN(C(=O)Nc3ccccc3OC(F)F)CC2c2ccccc21
InChIInChI=1S/C21H21F2N3O3/c1-13-10-26-17(15-7-3-2-6-14(13)15)11-25(12-19(26)27)21(28)24-16-8-4-5-9-18(16)29-20(22)23/h2-9,13,17,20H,10-12H2,1H3,(H,24,28)
InChIKeyBGYJJKIEHGHHGO-UHFFFAOYSA-N
XLogP3.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methoxyphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 2978904
N-(2-Ethoxyphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 6469538
N-(2-ethoxyphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
CID 24818440
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-N'-(4-methoxyphenyl)urea
CID 1248570
4-(2-methoxyphenyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
CID 1328402
N-(3-fluoro-4-methylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2264836
6-fluoro-N-(2-methoxyphenyl)-2-methyl-3,4-dihydroquinoline-1(2H)-carboxamide
CID 2897839
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(2-methoxy-phenyl)-urea
CID 11363005
2-[6-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-oxohexyl]-1,2,3,4-tetrahydroisoquinoline
CID 25107517
1-(1-(2-(4-Benzylpiperazin-1-yl)acetyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780166
N-(5-chloro-2-methoxyphenyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72194954
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(2-phenylphenyl)methyl]butanamide
CID 72549768

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide (CID 46103772) is N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide is CC1CN2C(=O)CN(C(=O)Nc3ccccc3OC(F)F)CC2c2ccccc21.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?
The InChIKey is BGYJJKIEHGHHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-13-10-26-17(15-7-3-2-6-14(13)15)11-25(12-19(26)27)21(28)24-16-8-4-5-9-18(16)29-20(22)23/h2-9,13,17,20H,10-12H2,1H3,(H,24,28).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide?
N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 401.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 46103772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).