methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate

C29H29BrF2N4O3 — CID 66788853

IUPACmethyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate
SMILESCOC(=O)NCC(C)CC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C29H29BrF2N4O3/c1-16(13-34-27(38)39-2)9-25(37)36-15-28(7-8-28)12-24(36)26-33-14-23(35-26)17-3-5-19-20-6-4-18(30)11-22(20)29(31,32)21(19)10-17/h3-6,10-11,14,16,24H,7-9,12-13,15H2,1-2H3,(H,33,35)(H,34,38)
InChIKeyKZHURORCUGROCK-UHFFFAOYSA-N
MW599.48 g/mol
LogP6.40
Rot. Bonds6

About methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate

methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate (PubChem CID 66788853) has the molecular formula C29H29BrF2N4O3 and a molecular weight of 599.48 g/mol. Its IUPAC name is methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate
PubChem CID66788853
Molecular FormulaC29H29BrF2N4O3
Molecular Weight599.48 g/mol
Exact Mass598.14
IUPAC Namemethyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate
SMILESCOC(=O)NCC(C)CC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C29H29BrF2N4O3/c1-16(13-34-27(38)39-2)9-25(37)36-15-28(7-8-28)12-24(36)26-33-14-23(35-26)17-3-5-19-20-6-4-18(30)11-22(20)29(31,32)21(19)10-17/h3-6,10-11,14,16,24H,7-9,12-13,15H2,1-2H3,(H,33,35)(H,34,38)
InChIKeyKZHURORCUGROCK-UHFFFAOYSA-N
XLogP6.40
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.48
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate?
The IUPAC name of methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate (CID 66788853) is methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate is COC(=O)NCC(C)CC(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.
What is the InChIKey of methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate?
The InChIKey is KZHURORCUGROCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrF2N4O3/c1-16(13-34-27(38)39-2)9-25(37)36-15-28(7-8-28)12-24(36)26-33-14-23(35-26)17-3-5-19-20-6-4-18(30)11-22(20)29(31,32)21(19)10-17/h3-6,10-11,14,16,24H,7-9,12-13,15H2,1-2H3,(H,33,35)(H,34,38).
What are the key properties of methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate?
methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate has a molecular weight of 599.48 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-methyl-4-oxobutyl]carbamate is sourced from PubChem (CID 66788853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).