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

C48H56Cl2FN7O6 — CID 146583919

About (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-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-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583919) has the molecular formula C48H56Cl2FN7O6 and a molecular weight of 916.92 g/mol. Its IUPAC name is (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-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-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 146583919
• Molecular Formula: C48H56Cl2FN7O6
• Molecular Weight: 916.92 g/mol
• Exact Mass: 915.37
• IUPAC Name: (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H](CC2CC2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CNC3CCC3)n2C)cc1
• InChI: InChI=1S/C48H56Cl2FN7O6/c1-29-45(61)54-40(27-59)46(62)55-48(23-31-9-13-34(49)14-10-31)17-4-18-57(28-48)47(63)33(19-30-7-8-30)20-44(60)58(29)26-38-39(51)21-35(50)22-42(38)64-37-15-11-32(12-16-37)41-24-53-43(56(41)2)25-52-36-5-3-6-36/h9-16,21-22,24,29-30,33,36,40,52,59H,3-8,17-20,23,25-28H2,1-2H3,(H,54,61)(H,55,62)/t29-,33+,40-,48+/m0/s1
• InChIKey: DLYAMSLGXROBGG-YBWFVEAYSA-N
• XLogP: 6.70
• TPSA: 158.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.92
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-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-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583919) is (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-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-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-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-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-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](CC2CC2)CC(=O)N1Cc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CNC3CCC3)n2C)cc1.

What is the InChIKey of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The InChIKey is DLYAMSLGXROBGG-YBWFVEAYSA-N. The full InChI is InChI=1S/C48H56Cl2FN7O6/c1-29-45(61)54-40(27-59)46(62)55-48(23-31-9-13-34(49)14-10-31)17-4-18-57(28-48)47(63)33(19-30-7-8-30)20-44(60)58(29)26-38-39(51)21-35(50)22-42(38)64-37-15-11-32(12-16-37)41-24-53-43(56(41)2)25-52-36-5-3-6-36/h9-16,21-22,24,29-30,33,36,40,52,59H,3-8,17-20,23,25-28H2,1-2H3,(H,54,61)(H,55,62)/t29-,33+,40-,48+/m0/s1.

What are the key properties of (3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-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-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 916.92 g/mol, XLogP of 6.70, 13 rotatable bonds, 4 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-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146583919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).