(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

C50H57Cl2FN8O6 — CID 146583967

IUPAC(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESCc1cccc(C[C@@H]2CC(=O)N(Cc3c(F)cc(Cl)cc3Oc3ccc(-c4cnc(CN(C)C)n4C)cc3)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@@]3(Cc4ccc(Cl)cc4)CCCN(C3)C2=O)n1
InChIInChI=1S/C50H57Cl2FN8O6/c1-31-9-7-10-38(55-31)21-35-22-46(63)61(27-40-41(53)23-37(52)24-44(40)67-39-17-13-34(14-18-39)43-26-54-45(58(43)5)28-57(3)4)32(2)47(64)56-42(29-62)49(66)59(6)50(19-8-20-60(30-50)48(35)65)25-33-11-15-36(51)16-12-33/h7,9-18,23-24,26,32,35,42,62H,8,19-22,25,27-30H2,1-6H3,(H,56,64)/t32-,35+,42-,50+/m0/s1
InChIKeyZFQRHFDUVGBFNF-HPIMKNPXSA-N
MW955.96 g/mol
LogP6.61
Rot. Bonds12

About (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583967) has the molecular formula C50H57Cl2FN8O6 and a molecular weight of 955.96 g/mol. Its IUPAC name is (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
PubChem CID146583967
Molecular FormulaC50H57Cl2FN8O6
Molecular Weight955.96 g/mol
Exact Mass954.38
IUPAC Name(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESCc1cccc(C[C@@H]2CC(=O)N(Cc3c(F)cc(Cl)cc3Oc3ccc(-c4cnc(CN(C)C)n4C)cc3)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@@]3(Cc4ccc(Cl)cc4)CCCN(C3)C2=O)n1
InChIInChI=1S/C50H57Cl2FN8O6/c1-31-9-7-10-38(55-31)21-35-22-46(63)61(27-40-41(53)23-37(52)24-44(40)67-39-17-13-34(14-18-39)43-26-54-45(58(43)5)28-57(3)4)32(2)47(64)56-42(29-62)49(66)59(6)50(19-8-20-60(30-50)48(35)65)25-33-11-15-36(51)16-12-33/h7,9-18,23-24,26,32,35,42,62H,8,19-22,25,27-30H2,1-6H3,(H,56,64)/t32-,35+,42-,50+/m0/s1
InChIKeyZFQRHFDUVGBFNF-HPIMKNPXSA-N
XLogP6.61
TPSA153.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.96
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The IUPAC name of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583967) is (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is Cc1cccc(C[C@@H]2CC(=O)N(Cc3c(F)cc(Cl)cc3Oc3ccc(-c4cnc(CN(C)C)n4C)cc3)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@@]3(Cc4ccc(Cl)cc4)CCCN(C3)C2=O)n1.
What is the InChIKey of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The InChIKey is ZFQRHFDUVGBFNF-HPIMKNPXSA-N. The full InChI is InChI=1S/C50H57Cl2FN8O6/c1-31-9-7-10-38(55-31)21-35-22-46(63)61(27-40-41(53)23-37(52)24-44(40)67-39-17-13-34(14-18-39)43-26-54-45(58(43)5)28-57(3)4)32(2)47(64)56-42(29-62)49(66)59(6)50(19-8-20-60(30-50)48(35)65)25-33-11-15-36(51)16-12-33/h7,9-18,23-24,26,32,35,42,62H,8,19-22,25,27-30H2,1-6H3,(H,56,64)/t32-,35+,42-,50+/m0/s1.
What are the key properties of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 955.96 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7,12-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146583967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).