(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one

C30H34F2N4O — CID 160913750

IUPAC(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one
SMILESCN[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(C)ccc2-3)cn1C)C(C)C
InChIInChI=1S/C30H34F2N4O/c1-17(2)26(33-4)28(37)36-16-29(10-11-29)14-25(36)27-34-24(15-35(27)5)19-7-9-21-20-8-6-18(3)12-22(20)30(31,32)23(21)13-19/h6-9,12-13,15,17,25-26,33H,10-11,14,16H2,1-5H3/t25-,26-/m0/s1
InChIKeyNFIXPWPXFPHUQX-UIOOFZCWSA-N
MW504.63 g/mol
LogP5.81
Rot. Bonds5

About (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one

(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one (PubChem CID 160913750) has the molecular formula C30H34F2N4O and a molecular weight of 504.63 g/mol. Its IUPAC name is (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one
PubChem CID160913750
Molecular FormulaC30H34F2N4O
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one
SMILESCN[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(C)ccc2-3)cn1C)C(C)C
InChIInChI=1S/C30H34F2N4O/c1-17(2)26(33-4)28(37)36-16-29(10-11-29)14-25(36)27-34-24(15-35(27)5)19-7-9-21-20-8-6-18(3)12-22(20)30(31,32)23(21)13-19/h6-9,12-13,15,17,25-26,33H,10-11,14,16H2,1-5H3/t25-,26-/m0/s1
InChIKeyNFIXPWPXFPHUQX-UIOOFZCWSA-N
XLogP5.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one?
The IUPAC name of (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one (CID 160913750) is (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one?
The canonical SMILES for (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one is CN[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(C)ccc2-3)cn1C)C(C)C.
What is the InChIKey of (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one?
The InChIKey is NFIXPWPXFPHUQX-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H34F2N4O/c1-17(2)26(33-4)28(37)36-16-29(10-11-29)14-25(36)27-34-24(15-35(27)5)19-7-9-21-20-8-6-18(3)12-22(20)30(31,32)23(21)13-19/h6-9,12-13,15,17,25-26,33H,10-11,14,16H2,1-5H3/t25-,26-/m0/s1.
What are the key properties of (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one?
(2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one has a molecular weight of 504.63 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6S)-6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-1-methylimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-2-(methylamino)butan-1-one is sourced from PubChem (CID 160913750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).