(9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid

C30H27ClF4N6O6 — CID 90208072

IUPAC(9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](N1CCC(c3c(C(F)(F)F)ccc(Cl)c3F)OC1=O)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C30H27ClF4N6O6/c1-46-28(44)37-14-6-7-15-19(12-14)38-18(27(42)43)4-2-3-5-21(26-39-20(13-36)25(15)40-26)41-11-10-22(47-29(41)45)23-16(30(33,34)35)8-9-17(31)24(23)32/h6-9,12,18,21-22,38H,2-5,10-11H2,1H3,(H,37,44)(H,39,40)(H,42,43)/t18-,21+,22?/m1/s1
InChIKeyDUOYZHMAVMGQHE-LJDIEGPPSA-N
MW679.03 g/mol
LogP7.00
Rot. Bonds4

About (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid

(9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid (PubChem CID 90208072) has the molecular formula C30H27ClF4N6O6 and a molecular weight of 679.03 g/mol. Its IUPAC name is (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid.

Molecular Properties

Compound Name(9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
PubChem CID90208072
Molecular FormulaC30H27ClF4N6O6
Molecular Weight679.03 g/mol
Exact Mass678.16
IUPAC Name(9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](N1CCC(c3c(C(F)(F)F)ccc(Cl)c3F)OC1=O)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C30H27ClF4N6O6/c1-46-28(44)37-14-6-7-15-19(12-14)38-18(27(42)43)4-2-3-5-21(26-39-20(13-36)25(15)40-26)41-11-10-22(47-29(41)45)23-16(30(33,34)35)8-9-17(31)24(23)32/h6-9,12,18,21-22,38H,2-5,10-11H2,1H3,(H,37,44)(H,39,40)(H,42,43)/t18-,21+,22?/m1/s1
InChIKeyDUOYZHMAVMGQHE-LJDIEGPPSA-N
XLogP7.00
TPSA169.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.03
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
The IUPAC name of (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid (CID 90208072) is (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid.
What is the SMILES notation for (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
The canonical SMILES for (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](N1CCC(c3c(C(F)(F)F)ccc(Cl)c3F)OC1=O)c1nc(C#N)c-2[nH]1.
What is the InChIKey of (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
The InChIKey is DUOYZHMAVMGQHE-LJDIEGPPSA-N. The full InChI is InChI=1S/C30H27ClF4N6O6/c1-46-28(44)37-14-6-7-15-19(12-14)38-18(27(42)43)4-2-3-5-21(26-39-20(13-36)25(15)40-26)41-11-10-22(47-29(41)45)23-16(30(33,34)35)8-9-17(31)24(23)32/h6-9,12,18,21-22,38H,2-5,10-11H2,1H3,(H,37,44)(H,39,40)(H,42,43)/t18-,21+,22?/m1/s1.
What are the key properties of (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
(9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid has a molecular weight of 679.03 g/mol, XLogP of 7.00, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,14S)-14-[6-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid is sourced from PubChem (CID 90208072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).