7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

C27H30FN9O — CID 58316678

IUPAC7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCc1cc(F)c(N2CCN(CCn3ncc4c3nc(N)n3c(=O)n(Cc5ccccc5)nc43)CC2)cc1C
InChIInChI=1S/C27H30FN9O/c1-18-14-22(28)23(15-19(18)2)34-11-8-33(9-12-34)10-13-35-24-21(16-30-35)25-32-36(17-20-6-4-3-5-7-20)27(38)37(25)26(29)31-24/h3-7,14-16H,8-13,17H2,1-2H3,(H2,29,31)
InChIKeyBNGBXFNOODZJHI-UHFFFAOYSA-N
MW515.60 g/mol
LogP2.45
Rot. Bonds6

About 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (PubChem CID 58316678) has the molecular formula C27H30FN9O and a molecular weight of 515.60 g/mol. Its IUPAC name is 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.

Molecular Properties

Compound Name7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
PubChem CID58316678
Molecular FormulaC27H30FN9O
Molecular Weight515.60 g/mol
Exact Mass515.26
IUPAC Name7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCc1cc(F)c(N2CCN(CCn3ncc4c3nc(N)n3c(=O)n(Cc5ccccc5)nc43)CC2)cc1C
InChIInChI=1S/C27H30FN9O/c1-18-14-22(28)23(15-19(18)2)34-11-8-33(9-12-34)10-13-35-24-21(16-30-35)25-32-36(17-20-6-4-3-5-7-20)27(38)37(25)26(29)31-24/h3-7,14-16H,8-13,17H2,1-2H3,(H2,29,31)
InChIKeyBNGBXFNOODZJHI-UHFFFAOYSA-N
XLogP2.45
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one with MolForge

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Launch Full Analysis

Related Compounds

7-amino-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-[(3-methylphenyl)methyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 58316667
5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one
CID 59299664
10-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146467261
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
10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 67578157
10-[2-[4-[2-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 59295875
10-[2-[4-[2,4-difluoro-5-[2-[(S)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146467278
(3S)-3-[5-[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]-2,4-difluorophenoxy]pyrrolidin-2-one
CID 146467694
10-[2-[4-(6-fluoro-3-methyl-2,3-dihydro-1,2-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 134573825
5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
CID 146468464
10-[2-[4-[2-fluoro-5-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 59295865
10-[2-[4-[5-(azetidin-3-yloxy)-2,4-difluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 146467852

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The IUPAC name of 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (CID 58316678) is 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.
What is the SMILES notation for 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The canonical SMILES for 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is Cc1cc(F)c(N2CCN(CCn3ncc4c3nc(N)n3c(=O)n(Cc5ccccc5)nc43)CC2)cc1C.
What is the InChIKey of 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The InChIKey is BNGBXFNOODZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O/c1-18-14-22(28)23(15-19(18)2)34-11-8-33(9-12-34)10-13-35-24-21(16-30-35)25-32-36(17-20-6-4-3-5-7-20)27(38)37(25)26(29)31-24/h3-7,14-16H,8-13,17H2,1-2H3,(H2,29,31).
What are the key properties of 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one has a molecular weight of 515.60 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-benzyl-10-[2-[4-(2-fluoro-4,5-dimethylphenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is sourced from PubChem (CID 58316678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).