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

C29H28ClF4N5O3 — CID 126627698

IUPAC(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC(F)n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(OC(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C29H28ClF4N5O3/c1-15-4-3-5-22(20-12-18(8-10-35-20)27-21(37-28(15)41)14-36-39(27)16(2)31)38-11-9-17(13-24(38)40)25-23(42-29(33)34)7-6-19(30)26(25)32/h6-8,10,12-16,22,29H,3-5,9,11H2,1-2H3,(H,37,41)/t15-,16?,22+/m1/s1
InChIKeyICRAIPSSAZLBLI-QSTVZIRKSA-N
MW606.02 g/mol
LogP6.94
Rot. Bonds5

About (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(1-fluoroethyl)-9-methyl-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]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 126627698) has the molecular formula C29H28ClF4N5O3 and a molecular weight of 606.02 g/mol. Its IUPAC name is (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(1-fluoroethyl)-9-methyl-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]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID126627698
Molecular FormulaC29H28ClF4N5O3
Molecular Weight606.02 g/mol
Exact Mass605.18
IUPAC Name(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC(F)n1ncc2c1-c1ccnc(c1)[C@@H](N1CCC(c3c(OC(F)F)ccc(Cl)c3F)=CC1=O)CCC[C@@H](C)C(=O)N2
InChIInChI=1S/C29H28ClF4N5O3/c1-15-4-3-5-22(20-12-18(8-10-35-20)27-21(37-28(15)41)14-36-39(27)16(2)31)38-11-9-17(13-24(38)40)25-23(42-29(33)34)7-6-19(30)26(25)32/h6-8,10,12-16,22,29H,3-5,9,11H2,1-2H3,(H,37,41)/t15-,16?,22+/m1/s1
InChIKeyICRAIPSSAZLBLI-QSTVZIRKSA-N
XLogP6.94
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.02
LogP ≤ 56.94
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]-3-(1-fluoroethyl)-9-methyl-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]-3-(1-fluoroethyl)-9-methyl-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]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 126627698) is (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(1-fluoroethyl)-9-methyl-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]-3-(1-fluoroethyl)-9-methyl-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]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC(F)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]-3-(1-fluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is ICRAIPSSAZLBLI-QSTVZIRKSA-N. The full InChI is InChI=1S/C29H28ClF4N5O3/c1-15-4-3-5-22(20-12-18(8-10-35-20)27-21(37-28(15)41)14-36-39(27)16(2)31)38-11-9-17(13-24(38)40)25-23(42-29(33)34)7-6-19(30)26(25)32/h6-8,10,12-16,22,29H,3-5,9,11H2,1-2H3,(H,37,41)/t15-,16?,22+/m1/s1.
What are the key properties of (9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(1-fluoroethyl)-9-methyl-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]-3-(1-fluoroethyl)-9-methyl-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 606.02 g/mol, XLogP of 6.94, 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]-3-(1-fluoroethyl)-9-methyl-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 126627698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).