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

C44H48F2N6O4 — CID 161127699

IUPACN-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)N[C@@H]1c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2CC[C@@H]1F.CCC(=O)N[C@H]1c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2CC[C@H]1F
InChIInChI=1S/2C22H24FN3O2/c2*1-3-20(27)25-22-17-12-24-11-16(15(17)6-7-18(22)23)13-4-8-19-14(10-13)5-9-21(28)26(19)2/h2*4,8,10-12,18,22H,3,5-7,9H2,1-2H3,(H,25,27)/t2*18-,22+/m10/s1
InChIKeyULTTWIYZJLAZCI-UAILNNRFSA-N
MW762.90 g/mol
LogP7.02
Rot. Bonds6

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

N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (PubChem CID 161127699) has the molecular formula C44H48F2N6O4 and a molecular weight of 762.90 g/mol. Its IUPAC name is N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.

Molecular Properties

Compound NameN-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
PubChem CID161127699
Molecular FormulaC44H48F2N6O4
Molecular Weight762.90 g/mol
Exact Mass762.37
IUPAC NameN-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)N[C@@H]1c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2CC[C@@H]1F.CCC(=O)N[C@H]1c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2CC[C@H]1F
InChIInChI=1S/2C22H24FN3O2/c2*1-3-20(27)25-22-17-12-24-11-16(15(17)6-7-18(22)23)13-4-8-19-14(10-13)5-9-21(28)26(19)2/h2*4,8,10-12,18,22H,3,5-7,9H2,1-2H3,(H,25,27)/t2*18-,22+/m10/s1
InChIKeyULTTWIYZJLAZCI-UAILNNRFSA-N
XLogP7.02
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The IUPAC name of N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (CID 161127699) is N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.
What is the SMILES notation for N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The canonical SMILES for N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is CCC(=O)N[C@@H]1c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2CC[C@@H]1F.CCC(=O)N[C@H]1c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2CC[C@H]1F.
What is the InChIKey of N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The InChIKey is ULTTWIYZJLAZCI-UAILNNRFSA-N. The full InChI is InChI=1S/2C22H24FN3O2/c2*1-3-20(27)25-22-17-12-24-11-16(15(17)6-7-18(22)23)13-4-8-19-14(10-13)5-9-21(28)26(19)2/h2*4,8,10-12,18,22H,3,5-7,9H2,1-2H3,(H,25,27)/t2*18-,22+/m10/s1.
What are the key properties of N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide has a molecular weight of 762.90 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8R)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide;N-[(7R,8S)-7-fluoro-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is sourced from PubChem (CID 161127699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).