(17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

C28H21ClF2N4O2 — CID 2405707

IUPAC(17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCOc1cc([C@@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)ccc1OC(F)F
InChIInChI=1S/C28H21ClF2N4O2/c1-16-25-26(18-7-13-22(37-28(30)31)23(15-18)36-2)34-21-6-4-3-5-17(21)8-14-24(34)32-27(25)35(33-16)20-11-9-19(29)10-12-20/h3-15,26,28H,1-2H3/t26-/m1/s1
InChIKeyRRIOQJMUSFQBPP-AREMUKBSSA-N
MW518.95 g/mol
LogP7.11
Rot. Bonds5

About (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene

(17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (PubChem CID 2405707) has the molecular formula C28H21ClF2N4O2 and a molecular weight of 518.95 g/mol. Its IUPAC name is (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.

Molecular Properties

Compound Name(17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
PubChem CID2405707
Molecular FormulaC28H21ClF2N4O2
Molecular Weight518.95 g/mol
Exact Mass518.13
IUPAC Name(17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene
SMILESCOc1cc([C@@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)ccc1OC(F)F
InChIInChI=1S/C28H21ClF2N4O2/c1-16-25-26(18-7-13-22(37-28(30)31)23(15-18)36-2)34-21-6-4-3-5-17(21)8-14-24(34)32-27(25)35(33-16)20-11-9-19(29)10-12-20/h3-15,26,28H,1-2H3/t26-/m1/s1
InChIKeyRRIOQJMUSFQBPP-AREMUKBSSA-N
XLogP7.11
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The IUPAC name of (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene (CID 2405707) is (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene.
What is the SMILES notation for (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The canonical SMILES for (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is COc1cc([C@@H]2c3c(C)nn(-c4ccc(Cl)cc4)c3N=C3C=Cc4ccccc4N32)ccc1OC(F)F.
What is the InChIKey of (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
The InChIKey is RRIOQJMUSFQBPP-AREMUKBSSA-N. The full InChI is InChI=1S/C28H21ClF2N4O2/c1-16-25-26(18-7-13-22(37-28(30)31)23(15-18)36-2)34-21-6-4-3-5-17(21)8-14-24(34)32-27(25)35(33-16)20-11-9-19(29)10-12-20/h3-15,26,28H,1-2H3/t26-/m1/s1.
What are the key properties of (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene?
(17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene has a molecular weight of 518.95 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-13-(4-chlorophenyl)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-1,11,13,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaene is sourced from PubChem (CID 2405707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).