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

C49H60Cl2FN7O6 — CID 146583811

IUPAC(3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CNC(C)(C)C)n3C)cc2)C(=O)C[C@@H](CC2CC2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O
InChIInChI=1S/C49H60Cl2FN7O6/c1-30-45(61)55-40(28-64-6)46(62)56-49(24-32-10-14-35(50)15-11-32)18-7-19-58(29-49)47(63)34(20-31-8-9-31)21-44(60)59(30)27-38-39(52)22-36(51)23-42(38)65-37-16-12-33(13-17-37)41-25-53-43(57(41)5)26-54-48(2,3)4/h10-17,22-23,25,30-31,34,40,54H,7-9,18-21,24,26-29H2,1-6H3,(H,55,61)(H,56,62)/t30-,34+,40-,49+/m0/s1
InChIKeyNTIJZVICJLRYRR-BTUTUDMFSA-N
MW932.97 g/mol
LogP7.60
Rot. Bonds13

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

(3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583811) has the molecular formula C49H60Cl2FN7O6 and a molecular weight of 932.97 g/mol. Its IUPAC name is (3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
PubChem CID146583811
Molecular FormulaC49H60Cl2FN7O6
Molecular Weight932.97 g/mol
Exact Mass931.40
IUPAC Name(3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CNC(C)(C)C)n3C)cc2)C(=O)C[C@@H](CC2CC2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O
InChIInChI=1S/C49H60Cl2FN7O6/c1-30-45(61)55-40(28-64-6)46(62)56-49(24-32-10-14-35(50)15-11-32)18-7-19-58(29-49)47(63)34(20-31-8-9-31)21-44(60)59(30)27-38-39(52)22-36(51)23-42(38)65-37-16-12-33(13-17-37)41-25-53-43(57(41)5)26-54-48(2,3)4/h10-17,22-23,25,30-31,34,40,54H,7-9,18-21,24,26-29H2,1-6H3,(H,55,61)(H,56,62)/t30-,34+,40-,49+/m0/s1
InChIKeyNTIJZVICJLRYRR-BTUTUDMFSA-N
XLogP7.60
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.97
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-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-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The IUPAC name of (3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583811) is (3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-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-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is COC[C@@H]1NC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CNC(C)(C)C)n3C)cc2)C(=O)C[C@@H](CC2CC2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.
What is the InChIKey of (3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The InChIKey is NTIJZVICJLRYRR-BTUTUDMFSA-N. The full InChI is InChI=1S/C49H60Cl2FN7O6/c1-30-45(61)55-40(28-64-6)46(62)56-49(24-32-10-14-35(50)15-11-32)18-7-19-58(29-49)47(63)34(20-31-8-9-31)21-44(60)59(30)27-38-39(52)22-36(51)23-42(38)65-37-16-12-33(13-17-37)41-25-53-43(57(41)5)26-54-48(2,3)4/h10-17,22-23,25,30-31,34,40,54H,7-9,18-21,24,26-29H2,1-6H3,(H,55,61)(H,56,62)/t30-,34+,40-,49+/m0/s1.
What are the key properties of (3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
(3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 932.97 g/mol, XLogP of 7.60, 13 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-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146583811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).