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

C28H30FN3O2 — CID 71270941

IUPAC4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(CCc3ccc(-c4ccc5cccnc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C28H30FN3O2/c29-25-16-22(23-6-4-21-2-1-12-30-26(21)17-23)5-3-20(25)9-13-31-14-10-28(11-15-31)19-32(24-7-8-24)27(33)18-34-28/h1-6,12,16-17,24H,7-11,13-15,18-19H2
InChIKeyXAQVTXAZJMSUAR-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.44
Rot. Bonds5

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

4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 71270941) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID71270941
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(CCc3ccc(-c4ccc5cccnc5c4)cc3F)CC2)CN1C1CC1
InChIInChI=1S/C28H30FN3O2/c29-25-16-22(23-6-4-21-2-1-12-30-26(21)17-23)5-3-20(25)9-13-31-14-10-28(11-15-31)19-32(24-7-8-24)27(33)18-34-28/h1-6,12,16-17,24H,7-11,13-15,18-19H2
InChIKeyXAQVTXAZJMSUAR-UHFFFAOYSA-N
XLogP4.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 71270941) is 4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(CCc3ccc(-c4ccc5cccnc5c4)cc3F)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XAQVTXAZJMSUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c29-25-16-22(23-6-4-21-2-1-12-30-26(21)17-23)5-3-20(25)9-13-31-14-10-28(11-15-31)19-32(24-7-8-24)27(33)18-34-28/h1-6,12,16-17,24H,7-11,13-15,18-19H2.
What are the key properties of 4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 459.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 71270941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).