[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate

C29H29BrF2N2O6 — CID 134189266

IUPAC[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)NC(C(=O)N1CC2(CC2)CC1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C
InChIInChI=1S/C29H29BrF2N2O6/c1-15(2)24(33-27(38)39-3)25(36)34-14-28(8-9-28)12-22(34)26(37)40-13-23(35)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16/h4-7,10-11,15,22,24H,8-9,12-14H2,1-3H3,(H,33,38)
InChIKeyNGHYWFMEYJARKO-UHFFFAOYSA-N
MW619.46 g/mol
LogP5.06
Rot. Bonds7

About [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate

[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 134189266) has the molecular formula C29H29BrF2N2O6 and a molecular weight of 619.46 g/mol. Its IUPAC name is [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Name[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID134189266
Molecular FormulaC29H29BrF2N2O6
Molecular Weight619.46 g/mol
Exact Mass618.12
IUPAC Name[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)NC(C(=O)N1CC2(CC2)CC1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C
InChIInChI=1S/C29H29BrF2N2O6/c1-15(2)24(33-27(38)39-3)25(36)34-14-28(8-9-28)12-22(34)26(37)40-13-23(35)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16/h4-7,10-11,15,22,24H,8-9,12-14H2,1-3H3,(H,33,38)
InChIKeyNGHYWFMEYJARKO-UHFFFAOYSA-N
XLogP5.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate (CID 134189266) is [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate is COC(=O)NC(C(=O)N1CC2(CC2)CC1C(=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] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is NGHYWFMEYJARKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrF2N2O6/c1-15(2)24(33-27(38)39-3)25(36)34-14-28(8-9-28)12-22(34)26(37)40-13-23(35)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16/h4-7,10-11,15,22,24H,8-9,12-14H2,1-3H3,(H,33,38).
What are the key properties of [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate?
[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 619.46 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 134189266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).