(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide

C26H22ClFN8O2 — CID 66744663

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCC(=O)Nc2cc(F)ccc2-c2cnc1[nH]2
InChIInChI=1S/C26H22ClFN8O2/c27-17-7-10-23(36-15-30-34-35-36)16(12-17)6-11-25(38)31-20-4-2-1-3-5-24(37)32-21-13-18(28)8-9-19(21)22-14-29-26(20)33-22/h1-2,6-15,20H,3-5H2,(H,29,33)(H,31,38)(H,32,37)/b2-1+,11-6+/t20-/m0/s1
InChIKeySPZHLCDTPUIUDK-YLQOSACBSA-N
MW532.97 g/mol
LogP4.39
Rot. Bonds4

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide (PubChem CID 66744663) has the molecular formula C26H22ClFN8O2 and a molecular weight of 532.97 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
PubChem CID66744663
Molecular FormulaC26H22ClFN8O2
Molecular Weight532.97 g/mol
Exact Mass532.15
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCC(=O)Nc2cc(F)ccc2-c2cnc1[nH]2
InChIInChI=1S/C26H22ClFN8O2/c27-17-7-10-23(36-15-30-34-35-36)16(12-17)6-11-25(38)31-20-4-2-1-3-5-24(37)32-21-13-18(28)8-9-19(21)22-14-29-26(20)33-22/h1-2,6-15,20H,3-5H2,(H,29,33)(H,31,38)(H,32,37)/b2-1+,11-6+/t20-/m0/s1
InChIKeySPZHLCDTPUIUDK-YLQOSACBSA-N
XLogP4.39
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.97
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide (CID 66744663) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCC(=O)Nc2cc(F)ccc2-c2cnc1[nH]2.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide?
The InChIKey is SPZHLCDTPUIUDK-YLQOSACBSA-N. The full InChI is InChI=1S/C26H22ClFN8O2/c27-17-7-10-23(36-15-30-34-35-36)16(12-17)6-11-25(38)31-20-4-2-1-3-5-24(37)32-21-13-18(28)8-9-19(21)22-14-29-26(20)33-22/h1-2,6-15,20H,3-5H2,(H,29,33)(H,31,38)(H,32,37)/b2-1+,11-6+/t20-/m0/s1.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide has a molecular weight of 532.97 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide is sourced from PubChem (CID 66744663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).