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

C27H30FN3O3 — CID 11705334

IUPACN-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OCCCN3CC[C@H](F)C3)cc2c1=O
InChIInChI=1S/C27H30FN3O3/c1-18-3-4-20(26(32)29-22-6-7-22)15-25(18)31-13-9-19-5-8-23(16-24(19)27(31)33)34-14-2-11-30-12-10-21(28)17-30/h3-5,8-9,13,15-16,21-22H,2,6-7,10-12,14,17H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyHUDVXOCRNRIYLD-NRFANRHFSA-N
MW463.55 g/mol
LogP4.00
Rot. Bonds8

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

N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (PubChem CID 11705334) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
PubChem CID11705334
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC NameN-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OCCCN3CC[C@H](F)C3)cc2c1=O
InChIInChI=1S/C27H30FN3O3/c1-18-3-4-20(26(32)29-22-6-7-22)15-25(18)31-13-9-19-5-8-23(16-24(19)27(31)33)34-14-2-11-30-12-10-21(28)17-30/h3-5,8-9,13,15-16,21-22H,2,6-7,10-12,14,17H2,1H3,(H,29,32)/t21-/m0/s1
InChIKeyHUDVXOCRNRIYLD-NRFANRHFSA-N
XLogP4.00
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.00
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-(3-fluoropiperidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11525820
N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11496692
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-4-methyl-3-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]benzamide
CID 66918958
N-cyclopropyl-3-[6-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918975
N-cyclopropyl-3-[6-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918995

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide (CID 11705334) is N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccc2ccc(OCCCN3CC[C@H](F)C3)cc2c1=O.
What is the InChIKey of N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
The InChIKey is HUDVXOCRNRIYLD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-18-3-4-20(26(32)29-22-6-7-22)15-25(18)31-13-9-19-5-8-23(16-24(19)27(31)33)34-14-2-11-30-12-10-21(28)17-30/h3-5,8-9,13,15-16,21-22H,2,6-7,10-12,14,17H2,1H3,(H,29,32)/t21-/m0/s1.
What are the key properties of N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide?
N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide has a molecular weight of 463.55 g/mol, XLogP of 4.00, 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-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 11705334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).