N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide

C21H29FN4O3 — CID 25339260

IUPACN-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)CN12
InChIInChI=1S/C21H29FN4O3/c1-3-25(4-2)19(27)9-8-17-12-23-21(29)18-11-16(13-26(17)18)24-20(28)14-6-5-7-15(22)10-14/h5-7,10,16-18H,3-4,8-9,11-13H2,1-2H3,(H,23,29)(H,24,28)/t16-,17+,18-/m0/s1
InChIKeyDRWQSJLAPXVPOW-KSZLIROESA-N
MW404.49 g/mol
LogP1.15
Rot. Bonds7

About N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide

N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide (PubChem CID 25339260) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide
PubChem CID25339260
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC NameN-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)CN12
InChIInChI=1S/C21H29FN4O3/c1-3-25(4-2)19(27)9-8-17-12-23-21(29)18-11-16(13-26(17)18)24-20(28)14-6-5-7-15(22)10-14/h5-7,10,16-18H,3-4,8-9,11-13H2,1-2H3,(H,23,29)(H,24,28)/t16-,17+,18-/m0/s1
InChIKeyDRWQSJLAPXVPOW-KSZLIROESA-N
XLogP1.15
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide with MolForge

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Related Compounds

N-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide
CID 162796039
3-[(4S,7S,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 162799055
N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 25339129
3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 26763073
N,N-diethyl-3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 74509107
3-[(4R,7S,8aS)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 45360754
3-[7-[[4-(dimethylamino)phenyl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 75111543
3-[(4S,7S,8aR)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 163171993
N-[(4R,7S,8aS)-4-[3-(cyclopropylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 26762735
3-[(4R,7S,8aS)-1-oxo-7-[[4-(trifluoromethoxy)phenyl]methylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 45360759
N-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 163120000
N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 25317685

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide?
The IUPAC name of N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide (CID 25339260) is N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide is CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)CN12.
What is the InChIKey of N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide?
The InChIKey is DRWQSJLAPXVPOW-KSZLIROESA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-3-25(4-2)19(27)9-8-17-12-23-21(29)18-11-16(13-26(17)18)24-20(28)14-6-5-7-15(22)10-14/h5-7,10,16-18H,3-4,8-9,11-13H2,1-2H3,(H,23,29)(H,24,28)/t16-,17+,18-/m0/s1.
What are the key properties of N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide?
N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide has a molecular weight of 404.49 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluorobenzamide is sourced from PubChem (CID 25339260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).