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

C18H15N7O2 — CID 21220573

IUPAC4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol
SMILESNc1nc2nn(CCc3ccc(O)cc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H15N7O2/c19-18-21-15-13(17-20-16(23-25(17)18)14-2-1-9-27-14)10-24(22-15)8-7-11-3-5-12(26)6-4-11/h1-6,9-10,26H,7-8H2,(H2,19,21,22)
InChIKeyQZVSEKATJHPJBC-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.26
Rot. Bonds4

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

4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol (PubChem CID 21220573) has the molecular formula C18H15N7O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol
PubChem CID21220573
Molecular FormulaC18H15N7O2
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol
SMILESNc1nc2nn(CCc3ccc(O)cc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H15N7O2/c19-18-21-15-13(17-20-16(23-25(17)18)14-2-1-9-27-14)10-24(22-15)8-7-11-3-5-12(26)6-4-11/h1-6,9-10,26H,7-8H2,(H2,19,21,22)
InChIKeyQZVSEKATJHPJBC-UHFFFAOYSA-N
XLogP2.26
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]benzene-1,2-diol
CID 21220583
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-amine
CID 10587109
4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]butyl]phenol
CID 163927085
2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 14031894
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-3-methylbutanoic acid
CID 146327882
ethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-cyclopropylacetate
CID 146327842
4-(furan-2-yl)-11-methyl-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 57402117
4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 44568291
2-(3-chlorophenyl)-N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
CID 45482074
N-[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]-2-(4-phenylphenyl)acetamide
CID 45481766
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-methoxy-2-phenylpropan-1-ol
CID 166765590
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 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol?
The IUPAC name of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol (CID 21220573) is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol is Nc1nc2nn(CCc3ccc(O)cc3)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol?
The InChIKey is QZVSEKATJHPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2/c19-18-21-15-13(17-20-16(23-25(17)18)14-2-1-9-27-14)10-24(22-15)8-7-11-3-5-12(26)6-4-11/h1-6,9-10,26H,7-8H2,(H2,19,21,22).
What are the key properties of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol?
4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol has a molecular weight of 361.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]ethyl]phenol is sourced from PubChem (CID 21220573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).