N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide

C26H31FN2O3 — CID 58707648

IUPACN-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide
SMILESCCCOc1cc(NC(=O)c2ccccc2F)ccc1C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H31FN2O3/c1-2-15-32-24-16-20(28-25(30)21-9-5-6-10-23(21)27)11-12-22(24)26(31)29-14-13-18-7-3-4-8-19(18)17-29/h5-6,9-12,16,18-19H,2-4,7-8,13-15,17H2,1H3,(H,28,30)/t18-,19+/m1/s1
InChIKeyLHUCCTLGCXOOKL-MOPGFXCFSA-N
MW438.54 g/mol
LogP5.52
Rot. Bonds6

About N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide (PubChem CID 58707648) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide
PubChem CID58707648
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC NameN-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide
SMILESCCCOc1cc(NC(=O)c2ccccc2F)ccc1C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H31FN2O3/c1-2-15-32-24-16-20(28-25(30)21-9-5-6-10-23(21)27)11-12-22(24)26(31)29-14-13-18-7-3-4-8-19(18)17-29/h5-6,9-12,16,18-19H,2-4,7-8,13-15,17H2,1H3,(H,28,30)/t18-,19+/m1/s1
InChIKeyLHUCCTLGCXOOKL-MOPGFXCFSA-N
XLogP5.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
CID 58707598
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58707689
cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate
CID 58707781
1-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-(3-methoxyphenyl)urea
CID 142925279
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 58707801
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
N-[4-(8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-chlorophenyl]-2-fluorobenzamide
CID 142925208
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide
CID 58708035
N-[4-(8a-amino-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carbonyl)-3-propoxyphenyl]-4-hexoxybenzamide
CID 142925372
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 9295328
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide (CID 58707648) is N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide is CCCOc1cc(NC(=O)c2ccccc2F)ccc1C(=O)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide?
The InChIKey is LHUCCTLGCXOOKL-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-2-15-32-24-16-20(28-25(30)21-9-5-6-10-23(21)27)11-12-22(24)26(31)29-14-13-18-7-3-4-8-19(18)17-29/h5-6,9-12,16,18-19H,2-4,7-8,13-15,17H2,1H3,(H,28,30)/t18-,19+/m1/s1.
What are the key properties of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide?
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide has a molecular weight of 438.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide is sourced from PubChem (CID 58707648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).