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

C26H23BrF2N4O3 — CID 130414950

IUPACmethyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C26H23BrF2N4O3/c1-36-24(35)31-12-22(34)33-13-25(6-7-25)10-21(33)23-30-11-20(32-23)14-2-4-16-17-5-3-15(27)9-19(17)26(28,29)18(16)8-14/h2-5,8-9,11,21H,6-7,10,12-13H2,1H3,(H,30,32)(H,31,35)/t21-/m0/s1
InChIKeyBBXRMNVKZSXGRP-NRFANRHFSA-N
MW557.40 g/mol
LogP5.37
Rot. Bonds4

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

methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate (PubChem CID 130414950) has the molecular formula C26H23BrF2N4O3 and a molecular weight of 557.40 g/mol. Its IUPAC name is methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
PubChem CID130414950
Molecular FormulaC26H23BrF2N4O3
Molecular Weight557.40 g/mol
Exact Mass556.09
IUPAC Namemethyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C26H23BrF2N4O3/c1-36-24(35)31-12-22(34)33-13-25(6-7-25)10-21(33)23-30-11-20(32-23)14-2-4-16-17-5-3-15(27)9-19(17)26(28,29)18(16)8-14/h2-5,8-9,11,21H,6-7,10,12-13H2,1H3,(H,30,32)(H,31,35)/t21-/m0/s1
InChIKeyBBXRMNVKZSXGRP-NRFANRHFSA-N
XLogP5.37
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.40
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate (CID 130414950) is methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.
What is the InChIKey of methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?
The InChIKey is BBXRMNVKZSXGRP-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23BrF2N4O3/c1-36-24(35)31-12-22(34)33-13-25(6-7-25)10-21(33)23-30-11-20(32-23)14-2-4-16-17-5-3-15(27)9-19(17)26(28,29)18(16)8-14/h2-5,8-9,11,21H,6-7,10,12-13H2,1H3,(H,30,32)(H,31,35)/t21-/m0/s1.
What are the key properties of methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?
methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate has a molecular weight of 557.40 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 130414950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).