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

C18H22N4O3 — CID 11865741

IUPAC1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]23)cc1
InChIInChI=1S/C18H22N4O3/c1-11-4-6-12(7-5-11)19-18(25)20-13-8-10-22-15(13)17(24)21-9-2-3-14(21)16(22)23/h4-7,13-15H,2-3,8-10H2,1H3,(H2,19,20,25)/t13-,14+,15-/m0/s1
InChIKeyNPBREJGCXNZEGN-ZNMIVQPWSA-N
MW342.40 g/mol
LogP1.09
Rot. Bonds2

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

1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea (PubChem CID 11865741) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea
PubChem CID11865741
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]23)cc1
InChIInChI=1S/C18H22N4O3/c1-11-4-6-12(7-5-11)19-18(25)20-13-8-10-22-15(13)17(24)21-9-2-3-14(21)16(22)23/h4-7,13-15H,2-3,8-10H2,1H3,(H2,19,20,25)/t13-,14+,15-/m0/s1
InChIKeyNPBREJGCXNZEGN-ZNMIVQPWSA-N
XLogP1.09
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea (CID 11865741) is 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N[C@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@H]23)cc1.
What is the InChIKey of 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea?
The InChIKey is NPBREJGCXNZEGN-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-4-6-12(7-5-11)19-18(25)20-13-8-10-22-15(13)17(24)21-9-2-3-14(21)16(22)23/h4-7,13-15H,2-3,8-10H2,1H3,(H2,19,20,25)/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea?
1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea has a molecular weight of 342.40 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 11865741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).