(2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

C24H18Cl2F2N4O2 — CID 2113444

IUPAC(2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCOc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(Cl)=CC(Cl)=CN32)ccc1OC(F)F
InChIInChI=1S/C24H18Cl2F2N4O2/c1-13-20-21(14-8-9-18(34-24(27)28)19(10-14)33-2)31-12-15(25)11-17(26)22(31)29-23(20)32(30-13)16-6-4-3-5-7-16/h3-12,21,24H,1-2H3/t21-/m1/s1
InChIKeyNTISRUUIUIIELZ-OAQYLSRUSA-N
MW503.34 g/mol
LogP6.44
Rot. Bonds5

About (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

(2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (PubChem CID 2113444) has the molecular formula C24H18Cl2F2N4O2 and a molecular weight of 503.34 g/mol. Its IUPAC name is (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.

Molecular Properties

Compound Name(2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
PubChem CID2113444
Molecular FormulaC24H18Cl2F2N4O2
Molecular Weight503.34 g/mol
Exact Mass502.08
IUPAC Name(2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCOc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(Cl)=CC(Cl)=CN32)ccc1OC(F)F
InChIInChI=1S/C24H18Cl2F2N4O2/c1-13-20-21(14-8-9-18(34-24(27)28)19(10-14)33-2)31-12-15(25)11-17(26)22(31)29-23(20)32(30-13)16-6-4-3-5-7-16/h3-12,21,24H,1-2H3/t21-/m1/s1
InChIKeyNTISRUUIUIIELZ-OAQYLSRUSA-N
XLogP6.44
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.34
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The IUPAC name of (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (CID 2113444) is (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.
What is the SMILES notation for (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The canonical SMILES for (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(Cl)=CC(Cl)=CN32)ccc1OC(F)F.
What is the InChIKey of (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The InChIKey is NTISRUUIUIIELZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H18Cl2F2N4O2/c1-13-20-21(14-8-9-18(34-24(27)28)19(10-14)33-2)31-12-15(25)11-17(26)22(31)29-23(20)32(30-13)16-6-4-3-5-7-16/h3-12,21,24H,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
(2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene has a molecular weight of 503.34 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is sourced from PubChem (CID 2113444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).