1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea

C21H20N8O3 — CID 57400353

IUPAC1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea
SMILESCCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2n1
InChIInChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)19-24-18(16-5-4-11-32-16)27-29(19)20(23-15)25-21(30)22-13-6-8-14(31-2)9-7-13/h4-9,11-12H,3,10H2,1-2H3,(H2,22,23,25,30)
InChIKeyQSRHFDVVIAWOBB-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.80
Rot. Bonds6

About 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea

1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea (PubChem CID 57400353) has the molecular formula C21H20N8O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea
PubChem CID57400353
Molecular FormulaC21H20N8O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea
SMILESCCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2n1
InChIInChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)19-24-18(16-5-4-11-32-16)27-29(19)20(23-15)25-21(30)22-13-6-8-14(31-2)9-7-13/h4-9,11-12H,3,10H2,1-2H3,(H2,22,23,25,30)
InChIKeyQSRHFDVVIAWOBB-UHFFFAOYSA-N
XLogP3.80
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea with MolForge

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Related Compounds

1-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-nitrophenyl)urea
CID 10884803
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
CID 11016858
1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea
CID 11711438
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide
CID 11497238
tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate
CID 140612770
tert-butyl N-[3-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]propyl]carbamate
CID 140612767
N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]pentanamide
CID 10642873
2-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid
CID 118707891
1-(4-methoxyphenyl)-3-(1-methylbenzimidazol-2-yl)urea
CID 35280532
1-[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pentylurea
CID 11374351
tert-butyl 5-[2-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]ethylperoxy]pentanoate
CID 134132496
N-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-thiophen-3-ylacetamide
CID 45482086

Frequently Asked Questions

What is the IUPAC name of 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea (CID 57400353) is 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea is CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2n1.
What is the InChIKey of 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is QSRHFDVVIAWOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)19-24-18(16-5-4-11-32-16)27-29(19)20(23-15)25-21(30)22-13-6-8-14(31-2)9-7-13/h4-9,11-12H,3,10H2,1-2H3,(H2,22,23,25,30).
What are the key properties of 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea?
1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 432.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(furan-2-yl)-4-propyl-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 57400353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).