(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C28H27ClF3N5O3 — CID 126627756

IUPAC(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILES[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(OC(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C28H27ClF3N5O3/c1-15-4-3-5-21(19-12-17(8-10-33-19)26-20(35-27(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-22(40-28(31)32)7-6-18(29)25(24)30/h6-8,10,12-15,21,28H,3-5,9,11H2,1-2H3,(H,35,39)/t15-,21+/m1/s1/i2D3
InChIKeyHOXLIZAKVDISPC-CBOXVFEWSA-N
MW577.02 g/mol
LogP5.99
Rot. Bonds5

About (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 126627756) has the molecular formula C28H27ClF3N5O3 and a molecular weight of 577.02 g/mol. Its IUPAC name is (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID126627756
Molecular FormulaC28H27ClF3N5O3
Molecular Weight577.02 g/mol
Exact Mass576.19
IUPAC Name(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILES[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(OC(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C28H27ClF3N5O3/c1-15-4-3-5-21(19-12-17(8-10-33-19)26-20(35-27(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-22(40-28(31)32)7-6-18(29)25(24)30/h6-8,10,12-15,21,28H,3-5,9,11H2,1-2H3,(H,35,39)/t15-,21+/m1/s1/i2D3
InChIKeyHOXLIZAKVDISPC-CBOXVFEWSA-N
XLogP5.99
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.02
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 126627756) is (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is [2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(OC(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2.
What is the InChIKey of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is HOXLIZAKVDISPC-CBOXVFEWSA-N. The full InChI is InChI=1S/C28H27ClF3N5O3/c1-15-4-3-5-21(19-12-17(8-10-33-19)26-20(35-27(15)39)14-34-36(26)2)37-11-9-16(13-23(37)38)24-22(40-28(31)32)7-6-18(29)25(24)30/h6-8,10,12-15,21,28H,3-5,9,11H2,1-2H3,(H,35,39)/t15-,21+/m1/s1/i2D3.
What are the key properties of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 577.02 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 126627756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).