1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

C20H28FN3O2 — CID 98755493

IUPAC1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESC[C@@H]1CCN(C(=O)CNC(=O)NCc2ccc(F)cc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C20H28FN3O2/c1-14-10-11-24(18-5-3-2-4-17(14)18)19(25)13-23-20(26)22-12-15-6-8-16(21)9-7-15/h6-9,14,17-18H,2-5,10-13H2,1H3,(H2,22,23,26)/t14-,17+,18+/m1/s1
InChIKeySAUOEMPKOWJRDA-JLSDUUJJSA-N
MW361.46 g/mol
LogP3.05
Rot. Bonds4

About 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 98755493) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID98755493
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESC[C@@H]1CCN(C(=O)CNC(=O)NCc2ccc(F)cc2)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C20H28FN3O2/c1-14-10-11-24(18-5-3-2-4-17(14)18)19(25)13-23-20(26)22-12-15-6-8-16(21)9-7-15/h6-9,14,17-18H,2-5,10-13H2,1H3,(H2,22,23,26)/t14-,17+,18+/m1/s1
InChIKeySAUOEMPKOWJRDA-JLSDUUJJSA-N
XLogP3.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea with MolForge

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Related Compounds

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1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
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1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 26052963
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
CID 17380928
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (CID 98755493) is 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is C[C@@H]1CCN(C(=O)CNC(=O)NCc2ccc(F)cc2)[C@H]2CCCC[C@@H]12.
What is the InChIKey of 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is SAUOEMPKOWJRDA-JLSDUUJJSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-14-10-11-24(18-5-3-2-4-17(14)18)19(25)13-23-20(26)22-12-15-6-8-16(21)9-7-15/h6-9,14,17-18H,2-5,10-13H2,1H3,(H2,22,23,26)/t14-,17+,18+/m1/s1.
What are the key properties of 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 361.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 98755493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).