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

C18H11F2N7O3 — CID 146327676

IUPAC2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid
SMILESNc1nc2c(cnn2C(C(=O)O)c2ccc(F)c(F)c2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H11F2N7O3/c19-10-4-3-8(6-11(10)20)13(17(28)29)26-16-9(7-22-26)15-23-14(12-2-1-5-30-12)25-27(15)18(21)24-16/h1-7,13H,(H2,21,24)(H,28,29)
InChIKeyUBZHFCMXAVKRER-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.27
Rot. Bonds4

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

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid (PubChem CID 146327676) has the molecular formula C18H11F2N7O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid
PubChem CID146327676
Molecular FormulaC18H11F2N7O3
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC Name2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid
SMILESNc1nc2c(cnn2C(C(=O)O)c2ccc(F)c(F)c2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C18H11F2N7O3/c19-10-4-3-8(6-11(10)20)13(17(28)29)26-16-9(7-22-26)15-23-14(12-2-1-5-30-12)25-27(15)18(21)24-16/h1-7,13H,(H2,21,24)(H,28,29)
InChIKeyUBZHFCMXAVKRER-UHFFFAOYSA-N
XLogP2.27
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3-fluorophenyl)acetate
CID 146327986
(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-methyl-2-phenylacetamide
CID 146186369
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(4-fluorophenyl)acetaldehyde
CID 146327966
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone
CID 146327819
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(2-ethoxyphenyl)methyl]-2-phenylacetamide
CID 166178117
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone
CID 146328125
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(4-methoxyphenyl)propanoic acid
CID 146186389
3-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]propanoic acid
CID 146467788
4-(furan-2-yl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-amine
CID 14458845
2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 14031894
2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid
CID 11015572
1-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperidin-4-one
CID 21363908

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid?
The IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid (CID 146327676) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid.
What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid?
The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid is Nc1nc2c(cnn2C(C(=O)O)c2ccc(F)c(F)c2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid?
The InChIKey is UBZHFCMXAVKRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N7O3/c19-10-4-3-8(6-11(10)20)13(17(28)29)26-16-9(7-22-26)15-23-14(12-2-1-5-30-12)25-27(15)18(21)24-16/h1-7,13H,(H2,21,24)(H,28,29).
What are the key properties of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid?
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid has a molecular weight of 411.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(3,4-difluorophenyl)acetic acid is sourced from PubChem (CID 146327676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).