(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide

C27H23ClFN7O2 — CID 66744269

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCC(=O)Nc2cc(F)ccc2-c2ccnc1c2
InChIInChI=1S/C27H23ClFN7O2/c28-19-6-9-25(36-16-31-34-35-36)18(13-19)5-10-27(38)32-22-3-1-2-4-26(37)33-23-15-20(29)7-8-21(23)17-11-12-30-24(22)14-17/h5-16,22H,1-4H2,(H,32,38)(H,33,37)/b10-5+/t22-/m0/s1
InChIKeyYETDLNKYSKMBFY-FNNZQJQASA-N
MW531.98 g/mol
LogP4.90
Rot. Bonds4

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide (PubChem CID 66744269) has the molecular formula C27H23ClFN7O2 and a molecular weight of 531.98 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
PubChem CID66744269
Molecular FormulaC27H23ClFN7O2
Molecular Weight531.98 g/mol
Exact Mass531.16
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCC(=O)Nc2cc(F)ccc2-c2ccnc1c2
InChIInChI=1S/C27H23ClFN7O2/c28-19-6-9-25(36-16-31-34-35-36)18(13-19)5-10-27(38)32-22-3-1-2-4-26(37)33-23-15-20(29)7-8-21(23)17-11-12-30-24(22)14-17/h5-16,22H,1-4H2,(H,32,38)(H,33,37)/b10-5+/t22-/m0/s1
InChIKeyYETDLNKYSKMBFY-FNNZQJQASA-N
XLogP4.90
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.98
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide (CID 66744269) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCC(=O)Nc2cc(F)ccc2-c2ccnc1c2.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
The InChIKey is YETDLNKYSKMBFY-FNNZQJQASA-N. The full InChI is InChI=1S/C27H23ClFN7O2/c28-19-6-9-25(36-16-31-34-35-36)18(13-19)5-10-27(38)32-22-3-1-2-4-26(37)33-23-15-20(29)7-8-21(23)17-11-12-30-24(22)14-17/h5-16,22H,1-4H2,(H,32,38)(H,33,37)/b10-5+/t22-/m0/s1.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide has a molecular weight of 531.98 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 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-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide is sourced from PubChem (CID 66744269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).