N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide

C19H15F2N3O2 — CID 56879673

IUPACN-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide
SMILESO=C(CCNC(=O)c1cccc2cnccc12)Nc1cc(F)ccc1F
InChIInChI=1S/C19H15F2N3O2/c20-13-4-5-16(21)17(10-13)24-18(25)7-9-23-19(26)15-3-1-2-12-11-22-8-6-14(12)15/h1-6,8,10-11H,7,9H2,(H,23,26)(H,24,25)
InChIKeyYVDWOHPLLLQPHA-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.27
Rot. Bonds5

About N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide

N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide (PubChem CID 56879673) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide
PubChem CID56879673
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC NameN-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide
SMILESO=C(CCNC(=O)c1cccc2cnccc12)Nc1cc(F)ccc1F
InChIInChI=1S/C19H15F2N3O2/c20-13-4-5-16(21)17(10-13)24-18(25)7-9-23-19(26)15-3-1-2-12-11-22-8-6-14(12)15/h1-6,8,10-11H,7,9H2,(H,23,26)(H,24,25)
InChIKeyYVDWOHPLLLQPHA-UHFFFAOYSA-N
XLogP3.27
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylamino)-N-isoquinolin-5-ylpropanamide
CID 62831440
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
3-(4-chlorophenyl)-N-isoquinolin-5-ylpropanamide
CID 29372808
N-[3-oxo-3-(2-phenoxyanilino)propyl]naphthalene-1-carboxamide
CID 169183116
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
2,4-difluoro-N-[3-(2-hydroxyanilino)-3-oxopropyl]benzamide
CID 51314532
N-[4-(2,5-difluoroanilino)-4-oxobutyl]benzamide
CID 39753880
N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
CID 4794523
1-[2-(2,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 10406200
2-amino-N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]acetamide
CID 54928661
N-(2,5-difluorophenyl)-3-hydroxypropanamide
CID 68503422

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide?
The IUPAC name of N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide (CID 56879673) is N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide.
What is the SMILES notation for N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide?
The canonical SMILES for N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide is O=C(CCNC(=O)c1cccc2cnccc12)Nc1cc(F)ccc1F.
What is the InChIKey of N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide?
The InChIKey is YVDWOHPLLLQPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c20-13-4-5-16(21)17(10-13)24-18(25)7-9-23-19(26)15-3-1-2-12-11-22-8-6-14(12)15/h1-6,8,10-11H,7,9H2,(H,23,26)(H,24,25).
What are the key properties of N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide?
N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide has a molecular weight of 355.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-difluoroanilino)-3-oxopropyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 56879673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).