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

C17H20N4O3 — CID 56854334

IUPAC1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIInChI=1S/C17H20N4O3/c22-15-13-7-4-8-20(13)16(23)14-9-12(10-21(14)15)19-17(24)18-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2,(H2,18,19,24)/t12-,13+,14-/m0/s1
InChIKeyLBYNWBBKOZDQPH-MJBXVCDLSA-N
MW328.37 g/mol
LogP0.78
Rot. Bonds2

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

1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea (PubChem CID 56854334) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
PubChem CID56854334
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIInChI=1S/C17H20N4O3/c22-15-13-7-4-8-20(13)16(23)14-9-12(10-21(14)15)19-17(24)18-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2,(H2,18,19,24)/t12-,13+,14-/m0/s1
InChIKeyLBYNWBBKOZDQPH-MJBXVCDLSA-N
XLogP0.78
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
CID 56853710
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
CID 126461569
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-phenylurea
CID 110747922
(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
CID 126460634
1-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]-3-phenylurea
CID 99847107
1-(1-methanidylpiperidin-4-yl)-3-phenylurea;yttrium
CID 59803141
1-(4-acetylphenyl)-3-[(3S,4R,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]urea
CID 162806800
1-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)urea
CID 56857871
1-(1-cyclopropylpyrrolidin-3-yl)-3-phenylurea
CID 47816038

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea?
The IUPAC name of 1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea (CID 56854334) is 1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea?
The canonical SMILES for 1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1.
What is the InChIKey of 1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea?
The InChIKey is LBYNWBBKOZDQPH-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-15-13-7-4-8-20(13)16(23)14-9-12(10-21(14)15)19-17(24)18-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2,(H2,18,19,24)/t12-,13+,14-/m0/s1.
What are the key properties of 1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea?
1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea has a molecular weight of 328.37 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea is sourced from PubChem (CID 56854334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).