3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide

C28H25ClFN7O2 — CID 66744903

IUPAC3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide
SMILESO=C(C=Cc1cc(Cl)ccc1-n1cnnn1)NC1CCCCCC(=O)Nc2cc(F)ccc2-c2ccnc1c2
InChIInChI=1S/C28H25ClFN7O2/c29-20-7-10-26(37-17-32-35-36-37)19(14-20)6-11-28(39)33-23-4-2-1-3-5-27(38)34-24-16-21(30)8-9-22(24)18-12-13-31-25(23)15-18/h6-17,23H,1-5H2,(H,33,39)(H,34,38)
InChIKeyOUTJOBDAERRGGC-UHFFFAOYSA-N
MW546.01 g/mol
LogP5.29
Rot. Bonds4

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide (PubChem CID 66744903) has the molecular formula C28H25ClFN7O2 and a molecular weight of 546.01 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide
PubChem CID66744903
Molecular FormulaC28H25ClFN7O2
Molecular Weight546.01 g/mol
Exact Mass545.17
IUPAC Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide
SMILESO=C(C=Cc1cc(Cl)ccc1-n1cnnn1)NC1CCCCCC(=O)Nc2cc(F)ccc2-c2ccnc1c2
InChIInChI=1S/C28H25ClFN7O2/c29-20-7-10-26(37-17-32-35-36-37)19(14-20)6-11-28(39)33-23-4-2-1-3-5-27(38)34-24-16-21(30)8-9-22(24)18-12-13-31-25(23)15-18/h6-17,23H,1-5H2,(H,33,39)(H,34,38)
InChIKeyOUTJOBDAERRGGC-UHFFFAOYSA-N
XLogP5.29
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide?
The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide (CID 66744903) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide?
The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)NC1CCCCCC(=O)Nc2cc(F)ccc2-c2ccnc1c2.
What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide?
The InChIKey is OUTJOBDAERRGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN7O2/c29-20-7-10-26(37-17-32-35-36-37)19(14-20)6-11-28(39)33-23-4-2-1-3-5-27(38)34-24-16-21(30)8-9-22(24)18-12-13-31-25(23)15-18/h6-17,23H,1-5H2,(H,33,39)(H,34,38).
What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide?
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide has a molecular weight of 546.01 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-(5-fluoro-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-15-yl)prop-2-enamide is sourced from PubChem (CID 66744903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).