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

C21H22FN3O3 — CID 172562542

IUPACN-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)N[C@@H]1CCCc2c(-c3ccc4c(c3F)OCC(=O)N4C)cncc21
InChIInChI=1S/C21H22FN3O3/c1-3-18(26)24-16-6-4-5-12-14(9-23-10-15(12)16)13-7-8-17-21(20(13)22)28-11-19(27)25(17)2/h7-10,16H,3-6,11H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyMKIDCTNHDOGJIN-MRXNPFEDSA-N
MW383.42 g/mol
LogP3.15
Rot. Bonds3

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

N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (PubChem CID 172562542) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.

Molecular Properties

Compound NameN-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
PubChem CID172562542
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)N[C@@H]1CCCc2c(-c3ccc4c(c3F)OCC(=O)N4C)cncc21
InChIInChI=1S/C21H22FN3O3/c1-3-18(26)24-16-6-4-5-12-14(9-23-10-15(12)16)13-7-8-17-21(20(13)22)28-11-19(27)25(17)2/h7-10,16H,3-6,11H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyMKIDCTNHDOGJIN-MRXNPFEDSA-N
XLogP3.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The IUPAC name of N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (CID 172562542) is N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.
What is the SMILES notation for N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The canonical SMILES for N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is CCC(=O)N[C@@H]1CCCc2c(-c3ccc4c(c3F)OCC(=O)N4C)cncc21.
What is the InChIKey of N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The InChIKey is MKIDCTNHDOGJIN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-3-18(26)24-16-6-4-5-12-14(9-23-10-15(12)16)13-7-8-17-21(20(13)22)28-11-19(27)25(17)2/h7-10,16H,3-6,11H2,1-2H3,(H,24,26)/t16-/m1/s1.
What are the key properties of N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide has a molecular weight of 383.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R)-4-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is sourced from PubChem (CID 172562542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).