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

C28H34FN3O2 — CID 110194870

IUPAC4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccc(F)c1)[C@@H]23)Nc1ccccc1
InChIInChI=1S/C28H34FN3O2/c29-22-10-4-8-20(18-22)28(34)32-19-21-9-6-16-31-17-7-13-24(27(21)31)25(32)14-5-15-26(33)30-23-11-2-1-3-12-23/h1-4,8,10-12,18,21,24-25,27H,5-7,9,13-17,19H2,(H,30,33)/t21-,24+,25+,27-/m0/s1
InChIKeyGYOBSCQIHWTLAM-BAGOZOHOSA-N
MW463.60 g/mol
LogP4.95
Rot. Bonds6

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

4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide (PubChem CID 110194870) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 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]-N-phenylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
PubChem CID110194870
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC Name4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccc(F)c1)[C@@H]23)Nc1ccccc1
InChIInChI=1S/C28H34FN3O2/c29-22-10-4-8-20(18-22)28(34)32-19-21-9-6-16-31-17-7-13-24(27(21)31)25(32)14-5-15-26(33)30-23-11-2-1-3-12-23/h1-4,8,10-12,18,21,24-25,27H,5-7,9,13-17,19H2,(H,30,33)/t21-,24+,25+,27-/m0/s1
InChIKeyGYOBSCQIHWTLAM-BAGOZOHOSA-N
XLogP4.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869
4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110875395
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
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide
CID 110195884
(5R,6R,9S,13S)-6-(4-anilino-4-oxobutyl)-N-(2-methoxy-5-methylphenyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
CID 110875400
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-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-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 110195913
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
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-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-pyridin-3-ylbutanamide
CID 110875457
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

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]-N-phenylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide (CID 110194870) is 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide.
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]-N-phenylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccc(F)c1)[C@@H]23)Nc1ccccc1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The InChIKey is GYOBSCQIHWTLAM-BAGOZOHOSA-N. The full InChI is InChI=1S/C28H34FN3O2/c29-22-10-4-8-20(18-22)28(34)32-19-21-9-6-16-31-17-7-13-24(27(21)31)25(32)14-5-15-26(33)30-23-11-2-1-3-12-23/h1-4,8,10-12,18,21,24-25,27H,5-7,9,13-17,19H2,(H,30,33)/t21-,24+,25+,27-/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]-N-phenylbutanamide?
4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide has a molecular weight of 463.60 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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]-N-phenylbutanamide is sourced from PubChem (CID 110194870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).