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

C18H21ClN4O3 — CID 56854859

IUPAC1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
SMILESCc1ccc(Cl)cc1NC(=O)N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIInChI=1S/C18H21ClN4O3/c1-10-4-5-11(19)7-13(10)21-18(26)20-12-8-15-17(25)22-6-2-3-14(22)16(24)23(15)9-12/h4-5,7,12,14-15H,2-3,6,8-9H2,1H3,(H2,20,21,26)/t12-,14+,15-/m0/s1
InChIKeyFMAOHMXDTHYNTE-CFVMTHIKSA-N
MW376.84 g/mol
LogP1.74
Rot. Bonds2

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

1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea (PubChem CID 56854859) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
PubChem CID56854859
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
SMILESCc1ccc(Cl)cc1NC(=O)N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIInChI=1S/C18H21ClN4O3/c1-10-4-5-11(19)7-13(10)21-18(26)20-12-8-15-17(25)22-6-2-3-14(22)16(24)23(15)9-12/h4-5,7,12,14-15H,2-3,6,8-9H2,1H3,(H2,20,21,26)/t12-,14+,15-/m0/s1
InChIKeyFMAOHMXDTHYNTE-CFVMTHIKSA-N
XLogP1.74
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-phenylurea
CID 56854334
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
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,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(3-ethylphenyl)urea
CID 126461446
1-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
CID 56856643
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-fluorobenzamide
CID 126461569
1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea
CID 56857656
1-(5-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970354
(2S)-N-(5-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275606
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
(4-fluorophenyl) N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]carbamate
CID 126460634
2-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46681683

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea?
The IUPAC name of 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) is 1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea is Cc1ccc(Cl)cc1NC(=O)N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea?
The InChIKey is FMAOHMXDTHYNTE-CFVMTHIKSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-10-4-5-11(19)7-13(10)21-18(26)20-12-8-15-17(25)22-6-2-3-14(22)16(24)23(15)9-12/h4-5,7,12,14-15H,2-3,6,8-9H2,1H3,(H2,20,21,26)/t12-,14+,15-/m0/s1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea?
1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea has a molecular weight of 376.84 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea is sourced from PubChem (CID 56854859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).