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

C24H35FN2O2 — CID 69059428

IUPAC7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
SMILESCCCCCC1CC2CC[C@@H](C1)N2C[C@@H](C)CN1C(=O)COc2cc(F)ccc21
InChIInChI=1S/C24H35FN2O2/c1-3-4-5-6-18-11-20-8-9-21(12-18)26(20)14-17(2)15-27-22-10-7-19(25)13-23(22)29-16-24(27)28/h7,10,13,17-18,20-21H,3-6,8-9,11-12,14-16H2,1-2H3/t17-,18?,20+,21?/m1/s1
InChIKeyCXHAFRUKXXHJKP-OMZYAQQMSA-N
MW402.55 g/mol
LogP5.01
Rot. Bonds8

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

7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one (PubChem CID 69059428) has the molecular formula C24H35FN2O2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
PubChem CID69059428
Molecular FormulaC24H35FN2O2
Molecular Weight402.55 g/mol
Exact Mass402.27
IUPAC Name7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
SMILESCCCCCC1CC2CC[C@@H](C1)N2C[C@@H](C)CN1C(=O)COc2cc(F)ccc21
InChIInChI=1S/C24H35FN2O2/c1-3-4-5-6-18-11-20-8-9-21(12-18)26(20)14-17(2)15-27-22-10-7-19(25)13-23(22)29-16-24(27)28/h7,10,13,17-18,20-21H,3-6,8-9,11-12,14-16H2,1-2H3/t17-,18?,20+,21?/m1/s1
InChIKeyCXHAFRUKXXHJKP-OMZYAQQMSA-N
XLogP5.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-fluoro-4-[(2R)-2-methyl-3-[(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

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
1-[2-methyl-3-(3-pentyl-8-azabicyclo[3.2.1]octan-8-yl)propyl]-3,4-dihydroquinolin-2-one
CID 68908794
4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one
CID 68913830
4-[3-[(1R,5S)-3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-1,4-benzoxazin-3-one
CID 68910962
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
1-[(2R)-3-(3-butyl-8-azabicyclo[3.2.1]octan-8-yl)-2-methylpropyl]-3,4-dihydroquinolin-2-one
CID 68913194
1-[3-[(5R)-3-butyl-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]-3,4-dihydroquinolin-2-one
CID 68913192
4-[(2R)-2-hydroxy-3-[(5S)-3-pentyl-8-bicyclo[3.2.1]octanyl]propyl]-1,4-benzoxazin-3-one
CID 68912783
4-[3-(4-butylpiperidin-1-yl)-2-fluoropropyl]-1,4-benzoxazin-3-one
CID 68911253
2-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 21277886
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 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) is 7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one is CCCCCC1CC2CC[C@@H](C1)N2C[C@@H](C)CN1C(=O)COc2cc(F)ccc21.
What is the InChIKey of 7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is CXHAFRUKXXHJKP-OMZYAQQMSA-N. The full InChI is InChI=1S/C24H35FN2O2/c1-3-4-5-6-18-11-20-8-9-21(12-18)26(20)14-17(2)15-27-22-10-7-19(25)13-23(22)29-16-24(27)28/h7,10,13,17-18,20-21H,3-6,8-9,11-12,14-16H2,1-2H3/t17-,18?,20+,21?/m1/s1.
What are the key properties of 7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one?
7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 402.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 69059428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).