9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C28H30FN3O2 — CID 72721091

IUPAC9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1(N2CC3(CCN(Cc4ccc(-c5ccc6cccnc6c5)cc4F)CC3)OCC2=O)CC1
InChIInChI=1S/C28H30FN3O2/c1-27(8-9-27)32-19-28(34-18-26(32)33)10-13-31(14-11-28)17-23-7-6-21(15-24(23)29)22-5-4-20-3-2-12-30-25(20)16-22/h2-7,12,15-16H,8-11,13-14,17-19H2,1H3
InChIKeyLTZPROSIYSWHCM-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.79
Rot. Bonds4

About 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72721091) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72721091
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1(N2CC3(CCN(Cc4ccc(-c5ccc6cccnc6c5)cc4F)CC3)OCC2=O)CC1
InChIInChI=1S/C28H30FN3O2/c1-27(8-9-27)32-19-28(34-18-26(32)33)10-13-31(14-11-28)17-23-7-6-21(15-24(23)29)22-5-4-20-3-2-12-30-25(20)16-22/h2-7,12,15-16H,8-11,13-14,17-19H2,1H3
InChIKeyLTZPROSIYSWHCM-UHFFFAOYSA-N
XLogP4.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72721699
4-cyclopropyl-9-[(2-hydroxy-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720578
4-cyclopropyl-9-[dideuterio-(2-fluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 72721907
9-[(2,6-difluoro-4-quinolin-7-ylphenyl)methyl]-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecane-3,10-dione
CID 71550036
9-[[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]methyl]-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720993
4-cyclopropyl-9-[(2,3,6-trifluoro-4-quinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72706944
9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69084417
4-phenyl-9-(quinolin-6-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986063
3-(4-cyclopropyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-3-(4-quinolin-7-ylphenyl)propanoic acid
CID 71270755
9-[(2-fluorophenyl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985914
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
4-(4-fluorophenyl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985854

Frequently Asked Questions

What is the IUPAC name of 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72721091) is 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1(N2CC3(CCN(Cc4ccc(-c5ccc6cccnc6c5)cc4F)CC3)OCC2=O)CC1.
What is the InChIKey of 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LTZPROSIYSWHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-27(8-9-27)32-19-28(34-18-26(32)33)10-13-31(14-11-28)17-23-7-6-21(15-24(23)29)22-5-4-20-3-2-12-30-25(20)16-22/h2-7,12,15-16H,8-11,13-14,17-19H2,1H3.
What are the key properties of 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 459.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72721091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).