4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one

C26H36FN3O3 — CID 110875352

IUPAC4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccc(F)c1)[C@@H]23)N1CCOCC1
InChIInChI=1S/C26H36FN3O3/c27-21-7-1-5-19(17-21)26(32)30-18-20-6-3-11-29-12-4-8-22(25(20)29)23(30)9-2-10-24(31)28-13-15-33-16-14-28/h1,5,7,17,20,22-23,25H,2-4,6,8-16,18H2/t20-,22+,23+,25-/m0/s1
InChIKeyYWSISHLUPWMVQW-QSHYMPABSA-N
MW457.59 g/mol
LogP3.17
Rot. Bonds5

About 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one

4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (PubChem CID 110875352) has the molecular formula C26H36FN3O3 and a molecular weight of 457.59 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
PubChem CID110875352
Molecular FormulaC26H36FN3O3
Molecular Weight457.59 g/mol
Exact Mass457.27
IUPAC Name4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccc(F)c1)[C@@H]23)N1CCOCC1
InChIInChI=1S/C26H36FN3O3/c27-21-7-1-5-19(17-21)26(32)30-18-20-6-3-11-29-12-4-8-22(25(20)29)23(30)9-2-10-24(31)28-13-15-33-16-14-28/h1,5,7,17,20,22-23,25H,2-4,6,8-16,18H2/t20-,22+,23+,25-/m0/s1
InChIKeyYWSISHLUPWMVQW-QSHYMPABSA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one with MolForge

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Related Compounds

4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194870
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 110195917
4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
CID 110875339
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 110195911
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 110195913
1-(4-phenylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875560
1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875564
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-morpholin-4-ylethyl)butanamide
CID 110195906
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 110195806
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
[(2S)-1-(3-fluorobenzoyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110285997
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 110195812

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (CID 110875352) is 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccc(F)c1)[C@@H]23)N1CCOCC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is YWSISHLUPWMVQW-QSHYMPABSA-N. The full InChI is InChI=1S/C26H36FN3O3/c27-21-7-1-5-19(17-21)26(32)30-18-20-6-3-11-29-12-4-8-22(25(20)29)23(30)9-2-10-24(31)28-13-15-33-16-14-28/h1,5,7,17,20,22-23,25H,2-4,6,8-16,18H2/t20-,22+,23+,25-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 457.59 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 110875352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).