N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide

C23H26FN3O2 — CID 71537633

IUPACN-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)N[C@@H]1c2cncc(-c3cc4c(cc3F)N(C)C(=O)CC4)c2CC[C@@H]1C
InChIInChI=1S/C23H26FN3O2/c1-4-21(28)26-23-13(2)5-7-15-17(11-25-12-18(15)23)16-9-14-6-8-22(29)27(3)20(14)10-19(16)24/h9-13,23H,4-8H2,1-3H3,(H,26,28)/t13-,23-/m0/s1
InChIKeyBEERUBBOKQJIII-NPMABZOXSA-N
MW395.48 g/mol
LogP3.95
Rot. Bonds3

About N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide

N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (PubChem CID 71537633) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.

Molecular Properties

Compound NameN-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
PubChem CID71537633
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC NameN-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)N[C@@H]1c2cncc(-c3cc4c(cc3F)N(C)C(=O)CC4)c2CC[C@@H]1C
InChIInChI=1S/C23H26FN3O2/c1-4-21(28)26-23-13(2)5-7-15-17(11-25-12-18(15)23)16-9-14-6-8-22(29)27(3)20(14)10-19(16)24/h9-13,23H,4-8H2,1-3H3,(H,26,28)/t13-,23-/m0/s1
InChIKeyBEERUBBOKQJIII-NPMABZOXSA-N
XLogP3.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The IUPAC name of N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (CID 71537633) is N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.
What is the SMILES notation for N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The canonical SMILES for N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is CCC(=O)N[C@@H]1c2cncc(-c3cc4c(cc3F)N(C)C(=O)CC4)c2CC[C@@H]1C.
What is the InChIKey of N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The InChIKey is BEERUBBOKQJIII-NPMABZOXSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-4-21(28)26-23-13(2)5-7-15-17(11-25-12-18(15)23)16-9-14-6-8-22(29)27(3)20(14)10-19(16)24/h9-13,23H,4-8H2,1-3H3,(H,26,28)/t13-,23-/m0/s1.
What are the key properties of N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide has a molecular weight of 395.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8S)-4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-7-methyl-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is sourced from PubChem (CID 71537633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).