7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

C28H24ClFN10O3 — CID 155579709

IUPAC7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESNc1nc2c(c(Cl)c(C(=O)O)n2CCN2CCN(c3cc(-c4ncco4)ccc3F)CC2)c2nc(-c3ccccn3)nn12
InChIInChI=1S/C28H24ClFN10O3/c29-21-20-24(35-28(31)40-25(20)34-23(36-40)18-3-1-2-6-32-18)39(22(21)27(41)42)13-10-37-8-11-38(12-9-37)19-15-16(4-5-17(19)30)26-33-7-14-43-26/h1-7,14-15H,8-13H2,(H2,31,35)(H,41,42)
InChIKeyJIHGZAJMBJVFMN-UHFFFAOYSA-N
MW603.02 g/mol
LogP3.69
Rot. Bonds7

About 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (PubChem CID 155579709) has the molecular formula C28H24ClFN10O3 and a molecular weight of 603.02 g/mol. Its IUPAC name is 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.

Molecular Properties

Compound Name7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
PubChem CID155579709
Molecular FormulaC28H24ClFN10O3
Molecular Weight603.02 g/mol
Exact Mass602.17
IUPAC Name7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESNc1nc2c(c(Cl)c(C(=O)O)n2CCN2CCN(c3cc(-c4ncco4)ccc3F)CC2)c2nc(-c3ccccn3)nn12
InChIInChI=1S/C28H24ClFN10O3/c29-21-20-24(35-28(31)40-25(20)34-23(36-40)18-3-1-2-6-32-18)39(22(21)27(41)42)13-10-37-8-11-38(12-9-37)19-15-16(4-5-17(19)30)26-33-7-14-43-26/h1-7,14-15H,8-13H2,(H2,31,35)(H,41,42)
InChIKeyJIHGZAJMBJVFMN-UHFFFAOYSA-N
XLogP3.69
TPSA156.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.02
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The IUPAC name of 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (CID 155579709) is 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.
What is the SMILES notation for 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The canonical SMILES for 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is Nc1nc2c(c(Cl)c(C(=O)O)n2CCN2CCN(c3cc(-c4ncco4)ccc3F)CC2)c2nc(-c3ccccn3)nn12.
What is the InChIKey of 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The InChIKey is JIHGZAJMBJVFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN10O3/c29-21-20-24(35-28(31)40-25(20)34-23(36-40)18-3-1-2-6-32-18)39(22(21)27(41)42)13-10-37-8-11-38(12-9-37)19-15-16(4-5-17(19)30)26-33-7-14-43-26/h1-7,14-15H,8-13H2,(H2,31,35)(H,41,42).
What are the key properties of 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid has a molecular weight of 603.02 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is sourced from PubChem (CID 155579709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).