N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide

C24H30FN3O3 — CID 76901932

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide (PubChem CID 76901932) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide
• PubChem CID: 76901932
• Molecular Formula: C24H30FN3O3
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.23
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide
• SMILES: O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1F
• InChI: InChI=1S/C24H30FN3O3/c25-23-21(6-3-7-22(23)27-19-9-12-31-13-10-19)24(30)26-14-20(29)16-28-11-8-17-4-1-2-5-18(17)15-28/h1-7,19-20,27,29H,8-16H2,(H,26,30)
• InChIKey: VZOITNAKZAMWNN-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide (CID 76901932) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1F.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide?

The InChIKey is VZOITNAKZAMWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c25-23-21(6-3-7-22(23)27-19-9-12-31-13-10-19)24(30)26-14-20(29)16-28-11-8-17-4-1-2-5-18(17)15-28/h1-7,19-20,27,29H,8-16H2,(H,26,30).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide has a molecular weight of 427.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 76901932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).