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

C28H27ClF3N5O3 — CID 162596084

IUPAC4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one
SMILESC[C@@H]1CCC[C@H](n2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1O
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/h6-15,21,27-28,35,39H,3-5H2,1-2H3/t15-,21+,27?/m1/s1
InChIKeyAHDOEWARDBJPBF-LJGAZPSTSA-N
MW574.00 g/mol
LogP5.84
Rot. Bonds4

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

4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one (PubChem CID 162596084) has the molecular formula C28H27ClF3N5O3 and a molecular weight of 574.00 g/mol. Its IUPAC name is 4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one.

Molecular Properties

Compound Name4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one
PubChem CID162596084
Molecular FormulaC28H27ClF3N5O3
Molecular Weight574.00 g/mol
Exact Mass573.18
IUPAC Name4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one
SMILESC[C@@H]1CCC[C@H](n2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1O
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/h6-15,21,27-28,35,39H,3-5H2,1-2H3/t15-,21+,27?/m1/s1
InChIKeyAHDOEWARDBJPBF-LJGAZPSTSA-N
XLogP5.84
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.00
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one?
The IUPAC name of 4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one (CID 162596084) is 4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one.
What is the SMILES notation for 4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one?
The canonical SMILES for 4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one is C[C@@H]1CCC[C@H](n2ccc(-c3c(OC(F)F)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1O.
What is the InChIKey of 4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one?
The InChIKey is AHDOEWARDBJPBF-LJGAZPSTSA-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/h6-15,21,27-28,35,39H,3-5H2,1-2H3/t15-,21+,27?/m1/s1.
What are the key properties of 4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one?
4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one has a molecular weight of 574.00 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one is sourced from PubChem (CID 162596084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).