N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide

C25H30FN3O2 — CID 25222219

IUPACN-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCCNC(=O)c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(C(C)C)C2)C3=O)c(F)c1
InChIInChI=1S/C25H30FN3O2/c1-4-27-24(30)19-6-7-21(23(26)14-19)17-5-8-22-18(13-17)9-12-29(25(22)31)20-10-11-28(15-20)16(2)3/h5-8,13-14,16,20H,4,9-12,15H2,1-3H3,(H,27,30)/t20-/m0/s1
InChIKeySGOUBUWQQWKUPP-FQEVSTJZSA-N
MW423.53 g/mol
LogP3.72
Rot. Bonds5

About N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide

N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide (PubChem CID 25222219) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
PubChem CID25222219
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC NameN-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCCNC(=O)c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(C(C)C)C2)C3=O)c(F)c1
InChIInChI=1S/C25H30FN3O2/c1-4-27-24(30)19-6-7-21(23(26)14-19)17-5-8-22-18(13-17)9-12-29(25(22)31)20-10-11-28(15-20)16(2)3/h5-8,13-14,16,20H,4,9-12,15H2,1-3H3,(H,27,30)/t20-/m0/s1
InChIKeySGOUBUWQQWKUPP-FQEVSTJZSA-N
XLogP3.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide?
The IUPAC name of N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide (CID 25222219) is N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide?
The canonical SMILES for N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide is CCNC(=O)c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(C(C)C)C2)C3=O)c(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide?
The InChIKey is SGOUBUWQQWKUPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-4-27-24(30)19-6-7-21(23(26)14-19)17-5-8-22-18(13-17)9-12-29(25(22)31)20-10-11-28(15-20)16(2)3/h5-8,13-14,16,20H,4,9-12,15H2,1-3H3,(H,27,30)/t20-/m0/s1.
What are the key properties of N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide?
N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide has a molecular weight of 423.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 25222219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).