(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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

C49H51Cl2F4N7O6 — CID 146583809

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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccc(F)c(F)c2F)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
InChIInChI=1S/C49H51Cl2F4N7O6/c1-28-46(65)57-39(26-63)47(66)58-49(22-29-6-11-33(50)12-7-29)16-5-17-61(27-49)48(67)32(18-31-10-15-37(52)45(55)44(31)54)19-43(64)62(28)24-36-38(53)20-34(51)21-41(36)68-35-13-8-30(9-14-35)40-23-56-42(60(40)4)25-59(2)3/h6-15,20-21,23,28,32,39,63H,5,16-19,22,24-27H2,1-4H3,(H,57,65)(H,58,66)/t28-,32+,39-,49+/m0/s1
InChIKeyHQVZIBYQQWTTKG-MGPAEXQSSA-N
MW980.89 g/mol
LogP6.98
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-methyl-3-[(2,3,4-trifluorophenyl)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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583809) has the molecular formula C49H51Cl2F4N7O6 and a molecular weight of 980.89 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-methyl-3-[(2,3,4-trifluorophenyl)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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
PubChem CID146583809
Molecular FormulaC49H51Cl2F4N7O6
Molecular Weight980.89 g/mol
Exact Mass979.32
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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccc(F)c(F)c2F)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
InChIInChI=1S/C49H51Cl2F4N7O6/c1-28-46(65)57-39(26-63)47(66)58-49(22-29-6-11-33(50)12-7-29)16-5-17-61(27-49)48(67)32(18-31-10-15-37(52)45(55)44(31)54)19-43(64)62(28)24-36-38(53)20-34(51)21-41(36)68-35-13-8-30(9-14-35)40-23-56-42(60(40)4)25-59(2)3/h6-15,20-21,23,28,32,39,63H,5,16-19,22,24-27H2,1-4H3,(H,57,65)(H,58,66)/t28-,32+,39-,49+/m0/s1
InChIKeyHQVZIBYQQWTTKG-MGPAEXQSSA-N
XLogP6.98
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.89
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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-methyl-3-[(2,3,4-trifluorophenyl)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-methyl-3-[(2,3,4-trifluorophenyl)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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583809) 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-methyl-3-[(2,3,4-trifluorophenyl)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-methyl-3-[(2,3,4-trifluorophenyl)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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](Cc2ccc(F)c(F)c2F)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1.
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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The InChIKey is HQVZIBYQQWTTKG-MGPAEXQSSA-N. The full InChI is InChI=1S/C49H51Cl2F4N7O6/c1-28-46(65)57-39(26-63)47(66)58-49(22-29-6-11-33(50)12-7-29)16-5-17-61(27-49)48(67)32(18-31-10-15-37(52)45(55)44(31)54)19-43(64)62(28)24-36-38(53)20-34(51)21-41(36)68-35-13-8-30(9-14-35)40-23-56-42(60(40)4)25-59(2)3/h6-15,20-21,23,28,32,39,63H,5,16-19,22,24-27H2,1-4H3,(H,57,65)(H,58,66)/t28-,32+,39-,49+/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-methyl-3-[(2,3,4-trifluorophenyl)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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 980.89 g/mol, XLogP of 6.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146583809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).