N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide

C27H29F2N3O3 — CID 11496692

IUPACN-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OCCCN3CCC(F)(F)C3)cc2c1=O
InChIInChI=1S/C27H29F2N3O3/c1-18-3-4-20(25(33)30-21-6-7-21)15-24(18)32-12-9-19-5-8-22(16-23(19)26(32)34)35-14-2-11-31-13-10-27(28,29)17-31/h3-5,8-9,12,15-16,21H,2,6-7,10-11,13-14,17H2,1H3,(H,30,33)
InChIKeyJKXAHUDVMAGKBE-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.30
Rot. Bonds8

About N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide

N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (PubChem CID 11496692) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
PubChem CID11496692
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC NameN-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OCCCN3CCC(F)(F)C3)cc2c1=O
InChIInChI=1S/C27H29F2N3O3/c1-18-3-4-20(25(33)30-21-6-7-21)15-24(18)32-12-9-19-5-8-22(16-23(19)26(32)34)35-14-2-11-31-13-10-27(28,29)17-31/h3-5,8-9,12,15-16,21H,2,6-7,10-11,13-14,17H2,1H3,(H,30,33)
InChIKeyJKXAHUDVMAGKBE-UHFFFAOYSA-N
XLogP4.30
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11705334
N-cyclopropyl-3-[7-[3-(3-fluoropiperidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11525820
N-cyclopropyl-3-[7-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11719892
N-cyclopropyl-4-methyl-3-[7-[3-[methyl(oxan-4-yl)amino]propoxy]-1-oxoisoquinolin-2-yl]benzamide
CID 11504102
[2-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-oxoisoquinolin-7-yl] trifluoromethanesulfonate
CID 86620853
N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11568610
N-cyclopropyl-3-[6-(2-imidazol-1-ylethoxy)-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918934
3-[6-(2-acetamidoethoxy)-4-oxoquinazolin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 66919080
N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11509732
N-cyclopropyl-3-[6-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918846
2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
CID 25178486
N-cyclopropyl-4-methyl-3-[6-(1-methylpiperidin-4-yl)oxy-4-oxoquinazolin-3-yl]benzamide
CID 11316420

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (CID 11496692) is N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OCCCN3CCC(F)(F)C3)cc2c1=O.
What is the InChIKey of N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The InChIKey is JKXAHUDVMAGKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-18-3-4-20(25(33)30-21-6-7-21)15-24(18)32-12-9-19-5-8-22(16-23(19)26(32)34)35-14-2-11-31-13-10-27(28,29)17-31/h3-5,8-9,12,15-16,21H,2,6-7,10-11,13-14,17H2,1H3,(H,30,33).
What are the key properties of N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide has a molecular weight of 481.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 11496692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).