methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H32BrClF2N4O4 — CID 134352216

About methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134352216) has the molecular formula C36H32BrClF2N4O4 and a molecular weight of 738.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134352216
• Molecular Formula: C36H32BrClF2N4O4
• Molecular Weight: 738.03 g/mol
• Exact Mass: 736.13
• IUPAC Name: methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)n1C(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C36H32BrClF2N4O4/c1-19(2)30(42-34(47)48-3)33(46)43-18-35(12-13-35)16-28(43)31-41-17-29(44(31)32(45)24-6-4-5-7-27(24)38)20-8-10-22-23-11-9-21(37)15-26(23)36(39,40)25(22)14-20/h4-11,14-15,17,19,28,30H,12-13,16,18H2,1-3H3,(H,42,47)/t28?,30-/m0/s1
• InChIKey: YWOOTUJJHKMRDK-TXDWVUBVSA-N
• XLogP: 8.21
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.03
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134352216) is methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)n1C(=O)c1ccccc1Cl)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YWOOTUJJHKMRDK-TXDWVUBVSA-N. The full InChI is InChI=1S/C36H32BrClF2N4O4/c1-19(2)30(42-34(47)48-3)33(46)43-18-35(12-13-35)16-28(43)31-41-17-29(44(31)32(45)24-6-4-5-7-27(24)38)20-8-10-22-23-11-9-21(37)15-26(23)36(39,40)25(22)14-20/h4-11,14-15,17,19,28,30H,12-13,16,18H2,1-3H3,(H,42,47)/t28?,30-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 738.03 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134352216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).