methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C32H27ClFN7O3 — CID 158783313

IUPACmethyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)cn1)c1cc-2c(F)cn1
InChIInChI=1S/C32H27ClFN7O3/c1-44-32(43)13-19-6-9-22-25-15-28(36-17-26(25)34)23(4-2-3-5-31(42)38-29(22)12-19)27-10-7-20(16-35-27)24-14-21(33)8-11-30(24)41-18-37-39-40-41/h6-12,14-18,23H,2-5,13H2,1H3,(H,38,42)
InChIKeyIRIZGYWIBMEVDN-UHFFFAOYSA-N
MW612.07 g/mol
LogP5.94
Rot. Bonds5

About methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 158783313) has the molecular formula C32H27ClFN7O3 and a molecular weight of 612.07 g/mol. Its IUPAC name is methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
PubChem CID158783313
Molecular FormulaC32H27ClFN7O3
Molecular Weight612.07 g/mol
Exact Mass611.18
IUPAC Namemethyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)cn1)c1cc-2c(F)cn1
InChIInChI=1S/C32H27ClFN7O3/c1-44-32(43)13-19-6-9-22-25-15-28(36-17-26(25)34)23(4-2-3-5-31(42)38-29(22)12-19)27-10-7-20(16-35-27)24-14-21(33)8-11-30(24)41-18-37-39-40-41/h6-12,14-18,23H,2-5,13H2,1H3,(H,38,42)
InChIKeyIRIZGYWIBMEVDN-UHFFFAOYSA-N
XLogP5.94
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.07
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate with MolForge

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Related Compounds

4-{[(2R)-2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-(4-fluorophenyl)propanoyl] amino}benzoic acid
CID 130202660
US10214512, Example 28
CID 139268691
US10214512, Example 57
CID 139268723
US10214512, Example 70
CID 139268736
US10214512, Example 71
CID 139268737
4-{[(2S)-2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-(4-fluorophenyl)propanoyl] amino}benzoic acid
CID 130202636
US10214512, Example 1-a
CID 139268658
US10214512, Example 1-b
CID 139268659
US10214512, Example 51
CID 139268717
US10214512, Example 56
CID 139268722
US10214512, Example 59
CID 139268725
US10214512, Example 61
CID 139268727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The IUPAC name of methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 158783313) is methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The canonical SMILES for methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cnnn3)cn1)c1cc-2c(F)cn1.
What is the InChIKey of methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The InChIKey is IRIZGYWIBMEVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN7O3/c1-44-32(43)13-19-6-9-22-25-15-28(36-17-26(25)34)23(4-2-3-5-31(42)38-29(22)12-19)27-10-7-20(16-35-27)24-14-21(33)8-11-30(24)41-18-37-39-40-41/h6-12,14-18,23H,2-5,13H2,1H3,(H,38,42).
What are the key properties of methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 612.07 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-18-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 158783313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).