N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide

C24H27FN2O3 — CID 142925292

IUPACN-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
SMILESCOc1cc(NC(=O)c2ccc(F)cc2)ccc1C(=O)N1CCCC2CCCC[C@@H]21
InChIInChI=1S/C24H27FN2O3/c1-30-22-15-19(26-23(28)17-8-10-18(25)11-9-17)12-13-20(22)24(29)27-14-4-6-16-5-2-3-7-21(16)27/h8-13,15-16,21H,2-7,14H2,1H3,(H,26,28)/t16?,21-/m0/s1
InChIKeyQKNCXNFQOZKYHW-MRNPHLECSA-N
MW410.49 g/mol
LogP4.88
Rot. Bonds4

About N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide

N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide (PubChem CID 142925292) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
PubChem CID142925292
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC NameN-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
SMILESCOc1cc(NC(=O)c2ccc(F)cc2)ccc1C(=O)N1CCCC2CCCC[C@@H]21
InChIInChI=1S/C24H27FN2O3/c1-30-22-15-19(26-23(28)17-8-10-18(25)11-9-17)12-13-20(22)24(29)27-14-4-6-16-5-2-3-7-21(16)27/h8-13,15-16,21H,2-7,14H2,1H3,(H,26,28)/t16?,21-/m0/s1
InChIKeyQKNCXNFQOZKYHW-MRNPHLECSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
CID 142924943
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide
CID 58707588
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
CID 58707724
4-[(4-fluorobenzoyl)amino]-2-methoxybenzoic acid
CID 107208628
1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea
CID 142924949
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
CID 58707971
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-pentylurea
CID 58707707
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
CID 58707958
N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide
CID 58707812
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58708237
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
CID 58707598
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
CID 58707772

Frequently Asked Questions

What is the IUPAC name of N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide (CID 142925292) is N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide is COc1cc(NC(=O)c2ccc(F)cc2)ccc1C(=O)N1CCCC2CCCC[C@@H]21.
What is the InChIKey of N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide?
The InChIKey is QKNCXNFQOZKYHW-MRNPHLECSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-30-22-15-19(26-23(28)17-8-10-18(25)11-9-17)12-13-20(22)24(29)27-14-4-6-16-5-2-3-7-21(16)27/h8-13,15-16,21H,2-7,14H2,1H3,(H,26,28)/t16?,21-/m0/s1.
What are the key properties of N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide?
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide has a molecular weight of 410.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide is sourced from PubChem (CID 142925292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).