6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one

C24H34F2N2O2 — CID 68908117

IUPAC6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
SMILESCCCCCC1C[C@H]2CC[C@@H](C1)N2CC(C)CN1C(=O)COc2cc(F)c(F)cc21
InChIInChI=1S/C24H34F2N2O2/c1-3-4-5-6-17-9-18-7-8-19(10-17)27(18)13-16(2)14-28-22-11-20(25)21(26)12-23(22)30-15-24(28)29/h11-12,16-19H,3-10,13-15H2,1-2H3/t16?,17?,18-,19+
InChIKeyBTFRCMRJRZEYLU-YHFFBGSDSA-N
MW420.54 g/mol
LogP5.15
Rot. Bonds8

About 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one

6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one (PubChem CID 68908117) has the molecular formula C24H34F2N2O2 and a molecular weight of 420.54 g/mol. Its IUPAC name is 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
PubChem CID68908117
Molecular FormulaC24H34F2N2O2
Molecular Weight420.54 g/mol
Exact Mass420.26
IUPAC Name6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
SMILESCCCCCC1C[C@H]2CC[C@@H](C1)N2CC(C)CN1C(=O)COc2cc(F)c(F)cc21
InChIInChI=1S/C24H34F2N2O2/c1-3-4-5-6-17-9-18-7-8-19(10-17)27(18)13-16(2)14-28-22-11-20(25)21(26)12-23(22)30-15-24(28)29/h11-12,16-19H,3-10,13-15H2,1-2H3/t16?,17?,18-,19+
InChIKeyBTFRCMRJRZEYLU-YHFFBGSDSA-N
XLogP5.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
CID 69059428
1-[2-methyl-3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]-3,4-dihydroquinolin-2-one
CID 68908794
1-[3-[(5R)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-3,4-dihydroquinolin-2-one
CID 68913192
4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
CID 68910962
4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one
CID 68913830
4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one
CID 68912783
7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one
CID 22073144
4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one
CID 68911253
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
3-(3-pentylcyclohexyl)-1,3-oxazolidin-2-one
CID 123312305
6-bromo-4-[3-(4-butylpiperidin-1-yl)propyl]-8-fluoro-1,4-benzoxazin-3-one
CID 10216599

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one (CID 68908117) is 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one is CCCCCC1C[C@H]2CC[C@@H](C1)N2CC(C)CN1C(=O)COc2cc(F)c(F)cc21.
What is the InChIKey of 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is BTFRCMRJRZEYLU-YHFFBGSDSA-N. The full InChI is InChI=1S/C24H34F2N2O2/c1-3-4-5-6-17-9-18-7-8-19(10-17)27(18)13-16(2)14-28-22-11-20(25)21(26)12-23(22)30-15-24(28)29/h11-12,16-19H,3-10,13-15H2,1-2H3/t16?,17?,18-,19+.
What are the key properties of 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one?
6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 420.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 68908117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).