4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C28H27F3N2O2 — CID 72721094

IUPAC4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3c(F)cc(-c4ccc5cc(F)ccc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C28H27F3N2O2/c29-22-4-3-18-11-19(1-2-20(18)12-22)21-13-25(30)24(26(31)14-21)15-32-9-7-28(8-10-32)17-33(23-5-6-23)27(34)16-35-28/h1-4,11-14,23H,5-10,15-17H2
InChIKeyVBPZMHKOGFLHTL-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.28
Rot. Bonds4

About 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72721094) has the molecular formula C28H27F3N2O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72721094
Molecular FormulaC28H27F3N2O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3c(F)cc(-c4ccc5cc(F)ccc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C28H27F3N2O2/c29-22-4-3-18-11-19(1-2-20(18)12-22)21-13-25(30)24(26(31)14-21)15-32-9-7-28(8-10-32)17-33(23-5-6-23)27(34)16-35-28/h1-4,11-14,23H,5-10,15-17H2
InChIKeyVBPZMHKOGFLHTL-UHFFFAOYSA-N
XLogP5.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72721094) is 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(Cc3c(F)cc(-c4ccc5cc(F)ccc5c4)cc3F)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VBPZMHKOGFLHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O2/c29-22-4-3-18-11-19(1-2-20(18)12-22)21-13-25(30)24(26(31)14-21)15-32-9-7-28(8-10-32)17-33(23-5-6-23)27(34)16-35-28/h1-4,11-14,23H,5-10,15-17H2.
What are the key properties of 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 480.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[[2,6-difluoro-4-(6-fluoronaphthalen-2-yl)phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72721094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).