methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H31BrF2N4O5 — CID 163813029

About methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163813029) has the molecular formula C30H31BrF2N4O5 and a molecular weight of 645.50 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163813029
• Molecular Formula: C30H31BrF2N4O5
• Molecular Weight: 645.50 g/mol
• Exact Mass: 644.14
• IUPAC Name: methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@](C)(C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4c(c3)C(F)(F)c3cc(Br)ccc3-4)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C30H31BrF2N4O5/c1-16(2)28(3,36-27(39)40-4)26(38)37-15-29(41-9-10-42-29)13-24(37)25-34-14-23(35-25)17-5-7-19-20-8-6-18(31)12-22(20)30(32,33)21(19)11-17/h5-8,11-12,14,16,24H,9-10,13,15H2,1-4H3,(H,34,35)(H,36,39)/t24-,28+/m0/s1
• InChIKey: NOXTVMKLSZPTDO-RBJSKKJNSA-N
• XLogP: 5.75
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.50
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163813029) is methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@](C)(C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4c(c3)C(F)(F)c3cc(Br)ccc3-4)[nH]1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NOXTVMKLSZPTDO-RBJSKKJNSA-N. The full InChI is InChI=1S/C30H31BrF2N4O5/c1-16(2)28(3,36-27(39)40-4)26(38)37-15-29(41-9-10-42-29)13-24(37)25-34-14-23(35-25)17-5-7-19-20-8-6-18(31)12-22(20)30(32,33)21(19)11-17/h5-8,11-12,14,16,24H,9-10,13,15H2,1-4H3,(H,34,35)(H,36,39)/t24-,28+/m0/s1.

What are the key properties of methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 645.50 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(8S)-8-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163813029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).