1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide

About 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 170427374) has the molecular formula C24H23F2N3O5 and a molecular weight of 471.46 g/mol. Its IUPAC name is 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name	1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID	170427374
Molecular Formula	C24H23F2N3O5
Molecular Weight	471.46 g/mol
Exact Mass	471.16
IUPAC Name	1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILES	CC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)ncc(C#CC3CC(=O)C3)c2cc1C(N)=O
InChI	InChI=1S/C24H23F2N3O5/c1-12(2)34-20-8-18-17(7-19(20)21(27)31)14(4-3-13-5-16(30)6-13)10-28-22(18)33-11-15-9-24(25,26)23(32)29-15/h7-8,10,12-13,15H,5-6,9,11H2,1-2H3,(H2,27,31)(H,29,32)/t15-/m0/s1
InChIKey	DNDZBFLUDNXTII-HNNXBMFYSA-N
XLogP	2.35
TPSA	120.61 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The IUPAC name of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 170427374) is 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

What is the SMILES notation for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The canonical SMILES for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)ncc(C#CC3CC(=O)C3)c2cc1C(N)=O.

What is the InChIKey of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The InChIKey is DNDZBFLUDNXTII-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23F2N3O5/c1-12(2)34-20-8-18-17(7-19(20)21(27)31)14(4-3-13-5-16(30)6-13)10-28-22(18)33-11-15-9-24(25,26)23(32)29-15/h7-8,10,12-13,15H,5-6,9,11H2,1-2H3,(H2,27,31)(H,29,32)/t15-/m0/s1.

What are the key properties of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170427374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).