N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide

C17H18FN3O3 — CID 126461569

IUPACN-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c18-11-5-3-10(4-6-11)15(22)19-12-8-14-17(24)20-7-1-2-13(20)16(23)21(14)9-12/h3-6,12-14H,1-2,7-9H2,(H,19,22)/t12-,13+,14-/m0/s1
InChIKeyAZQGIRZYJSWLFS-MJBXVCDLSA-N
MW331.35 g/mol
LogP0.53
Rot. Bonds2

About N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide

N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide (PubChem CID 126461569) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
PubChem CID126461569
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC NameN-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3/c18-11-5-3-10(4-6-11)15(22)19-12-8-14-17(24)20-7-1-2-13(20)16(23)21(14)9-12/h3-6,12-14H,1-2,7-9H2,(H,19,22)/t12-,13+,14-/m0/s1
InChIKeyAZQGIRZYJSWLFS-MJBXVCDLSA-N
XLogP0.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
CID 126460634
2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
CID 56853710
1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
CID 56854334
1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
CID 56854859
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea
CID 56857726
4-fluoro-N-[1-(4-fluorobenzoyl)piperidin-3-yl]benzamide
CID 11450767
(3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 126460939
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
N-(5-hydroxy-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)pyridine-4-carboxamide
CID 3830993
N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56853527
methyl (2S,4R)-1-cyclooctyl-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42274992
N-[11-(methylamino)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1,3-dioxoisoindole-5-carboxamide
CID 169211230

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide (CID 126461569) is N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide is O=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)c1ccc(F)cc1.
What is the InChIKey of N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide?
The InChIKey is AZQGIRZYJSWLFS-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-11-5-3-10(4-6-11)15(22)19-12-8-14-17(24)20-7-1-2-13(20)16(23)21(14)9-12/h3-6,12-14H,1-2,7-9H2,(H,19,22)/t12-,13+,14-/m0/s1.
What are the key properties of N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide?
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide has a molecular weight of 331.35 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 126461569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).