ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate

C39H37ClF5N3O5 — CID 171826016

IUPACethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate
SMILESCCOC(=O)C[C@@H]1NC(=O)[C@@H](n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c2cc(ccc2Cl)COc2cccc(C)c2-c2cc(C)c(F)c1c2
InChIInChI=1S/C39H37ClF5N3O5/c1-4-52-34(50)16-31-28-14-25(12-22(3)36(28)42)35-21(2)6-5-7-32(35)53-20-23-8-9-30(40)27(13-23)37(38(51)46-31)48-17-24(10-11-47-18-26(41)19-47)29(15-33(48)49)39(43,44)45/h5-9,12-15,17,26,31,37H,4,10-11,16,18-20H2,1-3H3,(H,46,51)/t31-,37-/m0/s1
InChIKeyBGXASPKSSOUPGT-WOGQQFDQSA-N
MW758.18 g/mol
LogP7.43
Rot. Bonds7

About ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate

ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate (PubChem CID 171826016) has the molecular formula C39H37ClF5N3O5 and a molecular weight of 758.18 g/mol. Its IUPAC name is ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate
PubChem CID171826016
Molecular FormulaC39H37ClF5N3O5
Molecular Weight758.18 g/mol
Exact Mass757.23
IUPAC Nameethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate
SMILESCCOC(=O)C[C@@H]1NC(=O)[C@@H](n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c2cc(ccc2Cl)COc2cccc(C)c2-c2cc(C)c(F)c1c2
InChIInChI=1S/C39H37ClF5N3O5/c1-4-52-34(50)16-31-28-14-25(12-22(3)36(28)42)35-21(2)6-5-7-32(35)53-20-23-8-9-30(40)27(13-23)37(38(51)46-31)48-17-24(10-11-47-18-26(41)19-47)29(15-33(48)49)39(43,44)45/h5-9,12-15,17,26,31,37H,4,10-11,16,18-20H2,1-3H3,(H,46,51)/t31-,37-/m0/s1
InChIKeyBGXASPKSSOUPGT-WOGQQFDQSA-N
XLogP7.43
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.18
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate?
The IUPAC name of ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate (CID 171826016) is ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate.
What is the SMILES notation for ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate?
The canonical SMILES for ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate is CCOC(=O)C[C@@H]1NC(=O)[C@@H](n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c2cc(ccc2Cl)COc2cccc(C)c2-c2cc(C)c(F)c1c2.
What is the InChIKey of ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate?
The InChIKey is BGXASPKSSOUPGT-WOGQQFDQSA-N. The full InChI is InChI=1S/C39H37ClF5N3O5/c1-4-52-34(50)16-31-28-14-25(12-22(3)36(28)42)35-21(2)6-5-7-32(35)53-20-23-8-9-30(40)27(13-23)37(38(51)46-31)48-17-24(10-11-47-18-26(41)19-47)29(15-33(48)49)39(43,44)45/h5-9,12-15,17,26,31,37H,4,10-11,16,18-20H2,1-3H3,(H,46,51)/t31-,37-/m0/s1.
What are the key properties of ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate?
ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate has a molecular weight of 758.18 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(15S,18S)-13-chloro-20-fluoro-15-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,21-dimethyl-16-oxo-8-oxa-17-azatetracyclo[17.3.1.110,14.02,7]tetracosa-1(23),2,4,6,10(24),11,13,19,21-nonaen-18-yl]acetate is sourced from PubChem (CID 171826016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).