4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C25H31FN2O3 — CID 118567620

IUPAC4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)C1OC2(CCN(CCc3ccccc3O)CC2)CN(c2ccccc2F)C1=O
InChIInChI=1S/C25H31FN2O3/c1-18(2)23-24(30)28(21-9-5-4-8-20(21)26)17-25(31-23)12-15-27(16-13-25)14-11-19-7-3-6-10-22(19)29/h3-10,18,23,29H,11-17H2,1-2H3
InChIKeyDARUWECSMJDIEU-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.00
Rot. Bonds5

About 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118567620) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118567620
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)C1OC2(CCN(CCc3ccccc3O)CC2)CN(c2ccccc2F)C1=O
InChIInChI=1S/C25H31FN2O3/c1-18(2)23-24(30)28(21-9-5-4-8-20(21)26)17-25(31-23)12-15-27(16-13-25)14-11-19-7-3-6-10-22(19)29/h3-10,18,23,29H,11-17H2,1-2H3
InChIKeyDARUWECSMJDIEU-UHFFFAOYSA-N
XLogP4.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Methoxyphenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562522
4-(4-Hydroxyphenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567550
4-(3-Hydroxyphenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567552
4-(2-Hydroxyphenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567618
4-(2-Methoxyphenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567744
9-(2-Hydroxy-2-phenylethyl)-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 44381818
(4aS,9aS)-7-[(4-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134807435
(4aS,9aS)-7-[(2-hydroxyphenyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134810679
[4-(2-Fluorophenyl)piperazin-1-yl][1-(2-hydroxybenzyl)piperidin-4-yl]methanone
CID 2187062
[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 97903213
1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate
CID 10133740
4-(4-Fluorophenyl)-9-(4-hydroxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 66783675

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118567620) is 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC(C)C1OC2(CCN(CCc3ccccc3O)CC2)CN(c2ccccc2F)C1=O.
What is the InChIKey of 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DARUWECSMJDIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-18(2)23-24(30)28(21-9-5-4-8-20(21)26)17-25(31-23)12-15-27(16-13-25)14-11-19-7-3-6-10-22(19)29/h3-10,18,23,29H,11-17H2,1-2H3.
What are the key properties of 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 426.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-9-[2-(2-hydroxyphenyl)ethyl]-2-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118567620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).