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

C26H27F2N9O — CID 58316667

IUPAC7-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
SMILESCc1cccc(Cn2nc3c4cnn(CCN5CCN(c6ccc(F)cc6F)CC5)c4nc(N)n3c2=O)c1
InChIInChI=1S/C26H27F2N9O/c1-17-3-2-4-18(13-17)16-36-26(38)37-24(32-36)20-15-30-35(23(20)31-25(37)29)12-9-33-7-10-34(11-8-33)22-6-5-19(27)14-21(22)28/h2-6,13-15H,7-12,16H2,1H3,(H2,29,31)
InChIKeyYNVXTLHTQPPPFR-UHFFFAOYSA-N
MW519.56 g/mol
LogP2.28
Rot. Bonds6

About 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

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 (PubChem CID 58316667) has the molecular formula C26H27F2N9O and a molecular weight of 519.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID58316667
Molecular FormulaC26H27F2N9O
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name7-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
SMILESCc1cccc(Cn2nc3c4cnn(CCN5CCN(c6ccc(F)cc6F)CC5)c4nc(N)n3c2=O)c1
InChIInChI=1S/C26H27F2N9O/c1-17-3-2-4-18(13-17)16-36-26(38)37-24(32-36)20-15-30-35(23(20)31-25(37)29)12-9-33-7-10-34(11-8-33)22-6-5-19(27)14-21(22)28/h2-6,13-15H,7-12,16H2,1H3,(H2,29,31)
InChIKeyYNVXTLHTQPPPFR-UHFFFAOYSA-N
XLogP2.28
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-4-piperidin-4-yloxyphenyl)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 146467786
4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 146467579
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
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
8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135231
N-(2-aminoethyl)-2-[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-fluorophenoxy]acetamide
CID 146468375
(3S,4S)-4-[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-fluorophenoxy]oxolan-3-ol
CID 146468321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Cn2nc3c4cnn(CCN5CCN(c6ccc(F)cc6F)CC5)c4nc(N)n3c2=O)c1.
What is the InChIKey of 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?
The InChIKey is YNVXTLHTQPPPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N9O/c1-17-3-2-4-18(13-17)16-36-26(38)37-24(32-36)20-15-30-35(23(20)31-25(37)29)12-9-33-7-10-34(11-8-33)22-6-5-19(27)14-21(22)28/h2-6,13-15H,7-12,16H2,1H3,(H2,29,31).
What are the key properties of 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?
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 has a molecular weight of 519.56 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58316667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).