(9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C30H23Cl2F5N8O2 — CID 167169947

IUPAC(9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCCC(n2cc(Cl)c(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H23Cl2F5N8O2/c1-15-3-2-4-24(21-9-16(7-8-38-21)27-22(40-28(15)47)12-39-45(27)29(33)34)43-13-20(32)18(11-26(43)46)19-10-17(31)5-6-23(19)44-14-25(41-42-44)30(35,36)37/h5-15,24,29H,2-4H2,1H3,(H,40,47)/t15-,24?/m1/s1
InChIKeyHKHXOAHDEXATTO-GZAIGYLVSA-N
MW693.46 g/mol
LogP7.42
Rot. Bonds4

About (9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-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 167169947) has the molecular formula C30H23Cl2F5N8O2 and a molecular weight of 693.46 g/mol. Its IUPAC name is (9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-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)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID167169947
Molecular FormulaC30H23Cl2F5N8O2
Molecular Weight693.46 g/mol
Exact Mass692.12
IUPAC Name(9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCCC(n2cc(Cl)c(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C30H23Cl2F5N8O2/c1-15-3-2-4-24(21-9-16(7-8-38-21)27-22(40-28(15)47)12-39-45(27)29(33)34)43-13-20(32)18(11-26(43)46)19-10-17(31)5-6-23(19)44-14-25(41-42-44)30(35,36)37/h5-15,24,29H,2-4H2,1H3,(H,40,47)/t15-,24?/m1/s1
InChIKeyHKHXOAHDEXATTO-GZAIGYLVSA-N
XLogP7.42
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.46
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-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)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-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)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 167169947) is (9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-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)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-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)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCCC(n2cc(Cl)c(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-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 HKHXOAHDEXATTO-GZAIGYLVSA-N. The full InChI is InChI=1S/C30H23Cl2F5N8O2/c1-15-3-2-4-24(21-9-16(7-8-38-21)27-22(40-28(15)47)12-39-45(27)29(33)34)43-13-20(32)18(11-26(43)46)19-10-17(31)5-6-23(19)44-14-25(41-42-44)30(35,36)37/h5-15,24,29H,2-4H2,1H3,(H,40,47)/t15-,24?/m1/s1.
What are the key properties of (9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-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 693.46 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-13-[5-chloro-4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-oxo-1-pyridinyl]-3-(difluoromethyl)-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 167169947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).