[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate

C32H35BrF2N2O4 — CID 162597839

IUPAC[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESC=C(CCC)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C
InChIInChI=1S/C32H35BrF2N2O4/c1-5-6-19(4)36-28(18(2)3)29(39)37-17-31(11-12-31)15-26(37)30(40)41-16-27(38)20-7-9-22-23-10-8-21(33)14-25(23)32(34,35)24(22)13-20/h7-10,13-14,18,26,28,36H,4-6,11-12,15-17H2,1-3H3/t26-,28-/m0/s1
InChIKeyOBDJBNVVXUGAOM-XCZPVHLTSA-N
MW629.54 g/mol
LogP6.60
Rot. Bonds10

About [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate

[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 162597839) has the molecular formula C32H35BrF2N2O4 and a molecular weight of 629.54 g/mol. Its IUPAC name is [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Name[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID162597839
Molecular FormulaC32H35BrF2N2O4
Molecular Weight629.54 g/mol
Exact Mass628.17
IUPAC Name[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESC=C(CCC)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C
InChIInChI=1S/C32H35BrF2N2O4/c1-5-6-19(4)36-28(18(2)3)29(39)37-17-31(11-12-31)15-26(37)30(40)41-16-27(38)20-7-9-22-23-10-8-21(33)14-25(23)32(34,35)24(22)13-20/h7-10,13-14,18,26,28,36H,4-6,11-12,15-17H2,1-3H3/t26-,28-/m0/s1
InChIKeyOBDJBNVVXUGAOM-XCZPVHLTSA-N
XLogP6.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.54
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate (CID 162597839) is [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate is C=C(CCC)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C.
What is the InChIKey of [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is OBDJBNVVXUGAOM-XCZPVHLTSA-N. The full InChI is InChI=1S/C32H35BrF2N2O4/c1-5-6-19(4)36-28(18(2)3)29(39)37-17-31(11-12-31)15-26(37)30(40)41-16-27(38)20-7-9-22-23-10-8-21(33)14-25(23)32(34,35)24(22)13-20/h7-10,13-14,18,26,28,36H,4-6,11-12,15-17H2,1-3H3/t26-,28-/m0/s1.
What are the key properties of [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 629.54 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 162597839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).