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

C29H27ClFN11O2 — CID 155579728

IUPAC7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCNC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(-c3ncco3)ccc2F)CC1
InChIInChI=1S/C29H27ClFN11O2/c1-33-27(43)23-22(30)21-25(37-29(32)42-26(21)36-24(38-42)19-4-2-3-7-34-19)41(23)14-11-39-9-12-40(13-10-39)20-16-17(5-6-18(20)31)28-35-8-15-44-28/h2-8,15-16H,9-14H2,1H3,(H2,32,37)(H,33,43)
InChIKeyWZFGAAFZZSWDQF-UHFFFAOYSA-N
MW616.06 g/mol
LogP3.35
Rot. Bonds7

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

7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (PubChem CID 155579728) has the molecular formula C29H27ClFN11O2 and a molecular weight of 616.06 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]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.

Molecular Properties

Compound Name7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
PubChem CID155579728
Molecular FormulaC29H27ClFN11O2
Molecular Weight616.06 g/mol
Exact Mass615.20
IUPAC Name7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCNC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(-c3ncco3)ccc2F)CC1
InChIInChI=1S/C29H27ClFN11O2/c1-33-27(43)23-22(30)21-25(37-29(32)42-26(21)36-24(38-42)19-4-2-3-7-34-19)41(23)14-11-39-9-12-40(13-10-39)20-16-17(5-6-18(20)31)28-35-8-15-44-28/h2-8,15-16H,9-14H2,1H3,(H2,32,37)(H,33,43)
InChIKeyWZFGAAFZZSWDQF-UHFFFAOYSA-N
XLogP3.35
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.06
LogP ≤ 53.35
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]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide with MolForge

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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]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The IUPAC name of 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (CID 155579728) is 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.
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]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The canonical SMILES for 7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is CNC(=O)c1c(Cl)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(-c3ncco3)ccc2F)CC1.
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]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The InChIKey is WZFGAAFZZSWDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN11O2/c1-33-27(43)23-22(30)21-25(37-29(32)42-26(21)36-24(38-42)19-4-2-3-7-34-19)41(23)14-11-39-9-12-40(13-10-39)20-16-17(5-6-18(20)31)28-35-8-15-44-28/h2-8,15-16H,9-14H2,1H3,(H2,32,37)(H,33,43).
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]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
7-amino-12-chloro-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide has a molecular weight of 616.06 g/mol, XLogP of 3.35, 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]-N-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is sourced from PubChem (CID 155579728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).