3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide

C25H26ClFN4O3 — CID 74443258

IUPAC3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
SMILESO=C(NC1CC2C(=O)NCC(CCC(=O)N3CCc4ccccc43)N2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H26ClFN4O3/c26-19-11-16(5-7-20(19)27)24(33)29-17-12-22-25(34)28-13-18(31(22)14-17)6-8-23(32)30-10-9-15-3-1-2-4-21(15)30/h1-5,7,11,17-18,22H,6,8-10,12-14H2,(H,28,34)(H,29,33)
InChIKeyIEPGNQCOMONBPG-UHFFFAOYSA-N
MW484.96 g/mol
LogP2.52
Rot. Bonds5

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

3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide (PubChem CID 74443258) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
PubChem CID74443258
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
SMILESO=C(NC1CC2C(=O)NCC(CCC(=O)N3CCc4ccccc43)N2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H26ClFN4O3/c26-19-11-16(5-7-20(19)27)24(33)29-17-12-22-25(34)28-13-18(31(22)14-17)6-8-23(32)30-10-9-15-3-1-2-4-21(15)30/h1-5,7,11,17-18,22H,6,8-10,12-14H2,(H,28,34)(H,29,33)
InChIKeyIEPGNQCOMONBPG-UHFFFAOYSA-N
XLogP2.52
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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)-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
1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-cyclopropylthiourea
CID 26762213
1-[(4R,7R,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(2-methoxyethyl)thiourea
CID 162959777
N-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzenesulfonamide
CID 25339118
(4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 45360640
N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzenesulfonamide
CID 74443266
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
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
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
N-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 26762656
N-[4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 74509074

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide (CID 74443258) is 3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide is O=C(NC1CC2C(=O)NCC(CCC(=O)N3CCc4ccccc43)N2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide?
The InChIKey is IEPGNQCOMONBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c26-19-11-16(5-7-20(19)27)24(33)29-17-12-22-25(34)28-13-18(31(22)14-17)6-8-23(32)30-10-9-15-3-1-2-4-21(15)30/h1-5,7,11,17-18,22H,6,8-10,12-14H2,(H,28,34)(H,29,33).
What are the key properties of 3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide?
3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide has a molecular weight of 484.96 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide is sourced from PubChem (CID 74443258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).