7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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

C30H30FN11O2 — CID 155579688

IUPAC7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(-c3ncco3)ccc2F)CC1
InChIInChI=1S/C30H30FN11O2/c1-18-23-26(37-30(32)42-27(23)36-25(38-42)21-5-3-4-8-34-21)41(24(18)28(43)33-2)15-12-39-10-13-40(14-11-39)22-17-19(6-7-20(22)31)29-35-9-16-44-29/h3-9,16-17H,10-15H2,1-2H3,(H2,32,37)(H,33,43)
InChIKeyQCNWUQJUMVPZQW-UHFFFAOYSA-N
MW595.64 g/mol
LogP3.01
Rot. Bonds7

About 7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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 155579688) has the molecular formula C30H30FN11O2 and a molecular weight of 595.64 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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 CID155579688
Molecular FormulaC30H30FN11O2
Molecular Weight595.64 g/mol
Exact Mass595.26
IUPAC Name7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(-c3ncco3)ccc2F)CC1
InChIInChI=1S/C30H30FN11O2/c1-18-23-26(37-30(32)42-27(23)36-25(38-42)21-5-3-4-8-34-21)41(24(18)28(43)33-2)15-12-39-10-13-40(14-11-39)22-17-19(6-7-20(22)31)29-35-9-16-44-29/h3-9,16-17H,10-15H2,1-2H3,(H2,32,37)(H,33,43)
InChIKeyQCNWUQJUMVPZQW-UHFFFAOYSA-N
XLogP3.01
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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 155579688) is 7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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(C)c2c(nc(N)n3nc(-c4ccccn4)nc23)n1CCN1CCN(c2cc(-c3ncco3)ccc2F)CC1.
What is the InChIKey of 7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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 QCNWUQJUMVPZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN11O2/c1-18-23-26(37-30(32)42-27(23)36-25(38-42)21-5-3-4-8-34-21)41(24(18)28(43)33-2)15-12-39-10-13-40(14-11-39)22-17-19(6-7-20(22)31)29-35-9-16-44-29/h3-9,16-17H,10-15H2,1-2H3,(H2,32,37)(H,33,43).
What are the key properties of 7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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 595.64 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-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 155579688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).