6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

C29H26FN3O3 — CID 136640792

IUPAC6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESO=C(C1CC1)N1CC(CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cccc(O)c4c3)cc2F)C1
InChIInChI=1S/C29H26FN3O3/c30-24-13-21(20-7-4-18-2-1-3-25(34)23(18)12-20)8-9-22(24)26-31-29(10-11-29)28(36)33(26)16-17-14-32(15-17)27(35)19-5-6-19/h1-4,7-9,12-13,17,19,34H,5-6,10-11,14-16H2
InChIKeyASEVTATTXSIWFZ-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.34
Rot. Bonds5

About 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (PubChem CID 136640792) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
PubChem CID136640792
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Name6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESO=C(C1CC1)N1CC(CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cccc(O)c4c3)cc2F)C1
InChIInChI=1S/C29H26FN3O3/c30-24-13-21(20-7-4-18-2-1-3-25(34)23(18)12-20)8-9-22(24)26-31-29(10-11-29)28(36)33(26)16-17-14-32(15-17)27(35)19-5-6-19/h1-4,7-9,12-13,17,19,34H,5-6,10-11,14-16H2
InChIKeyASEVTATTXSIWFZ-UHFFFAOYSA-N
XLogP4.34
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (CID 136640792) is 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is O=C(C1CC1)N1CC(CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cccc(O)c4c3)cc2F)C1.
What is the InChIKey of 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The InChIKey is ASEVTATTXSIWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3/c30-24-13-21(20-7-4-18-2-1-3-25(34)23(18)12-20)8-9-22(24)26-31-29(10-11-29)28(36)33(26)16-17-14-32(15-17)27(35)19-5-6-19/h1-4,7-9,12-13,17,19,34H,5-6,10-11,14-16H2.
What are the key properties of 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one has a molecular weight of 483.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 136640792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).