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

C17H18FN3O4 — CID 126460634

IUPAC(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
SMILESO=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)Oc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c18-10-3-5-12(6-4-10)25-17(24)19-11-8-14-16(23)20-7-1-2-13(20)15(22)21(14)9-11/h3-6,11,13-14H,1-2,7-9H2,(H,19,24)/t11-,13+,14-/m0/s1
InChIKeyXZBTWTNSXHILSZ-YUTCNCBUSA-N
MW347.35 g/mol
LogP0.89
Rot. Bonds2

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

(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate (PubChem CID 126460634) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
PubChem CID126460634
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
SMILESO=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)Oc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c18-10-3-5-12(6-4-10)25-17(24)19-11-8-14-16(23)20-7-1-2-13(20)15(22)21(14)9-11/h3-6,11,13-14H,1-2,7-9H2,(H,19,24)/t11-,13+,14-/m0/s1
InChIKeyXZBTWTNSXHILSZ-YUTCNCBUSA-N
XLogP0.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate with MolForge

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Related Compounds

N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
CID 126461569
(4-fluorophenyl) N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461061
1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
CID 56854334
2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
CID 56853710
(3S,5S,9S)-5-[(3-fluorophenyl)methylamino]-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 126460939
(4-chlorophenyl) N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126460729
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
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea
CID 126461446
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
(4-fluorophenyl) N-(2,6-dioxopiperidin-3-yl)carbamate
CID 167480210
(3R,5S,9S)-N-cyclohexyl-5-[(4-fluorophenyl)methoxy]-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
CID 163144799
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide
CID 56857674

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate (CID 126460634) is (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate is O=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate?
The InChIKey is XZBTWTNSXHILSZ-YUTCNCBUSA-N. The full InChI is InChI=1S/C17H18FN3O4/c18-10-3-5-12(6-4-10)25-17(24)19-11-8-14-16(23)20-7-1-2-13(20)15(22)21(14)9-11/h3-6,11,13-14H,1-2,7-9H2,(H,19,24)/t11-,13+,14-/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate?
(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate has a molecular weight of 347.35 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate is sourced from PubChem (CID 126460634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).