(3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C24H27F2NO3 — CID 164640540

IUPAC(3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)C[C@@H](Cc2cccc(F)c2)CCO3)cc1F
InChIInChI=1S/C24H27F2NO3/c1-29-22-6-5-19(15-21(22)26)23(28)27-10-8-24(9-11-27)16-18(7-12-30-24)13-17-3-2-4-20(25)14-17/h2-6,14-15,18H,7-13,16H2,1H3/t18-/m1/s1
InChIKeyXXEAJWVWFCWLMO-GOSISDBHSA-N
MW415.48 g/mol
LogP4.62
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 164640540) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID164640540
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name(3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)C[C@@H](Cc2cccc(F)c2)CCO3)cc1F
InChIInChI=1S/C24H27F2NO3/c1-29-22-6-5-19(15-21(22)26)23(28)27-10-8-24(9-11-27)16-18(7-12-30-24)13-17-3-2-4-20(25)14-17/h2-6,14-15,18H,7-13,16H2,1H3/t18-/m1/s1
InChIKeyXXEAJWVWFCWLMO-GOSISDBHSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-1-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 164636277
2-(3-fluorophenyl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 91917976
[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3,4-dimethoxyphenyl)methanone
CID 91907714
[(4R)-4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 124821118
(3,4-dimethoxyphenyl)-[2-[(3-fluorophenyl)methyl]morpholin-4-yl]methanone
CID 45238113
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(3-methoxyphenyl)methanone
CID 91917960
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluoro-4-methoxyphenyl)-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 127248054
cyclopentyl-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 164626454
[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 97363235

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 164640540) is (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is COc1ccc(C(=O)N2CCC3(CC2)C[C@@H](Cc2cccc(F)c2)CCO3)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is XXEAJWVWFCWLMO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-29-22-6-5-19(15-21(22)26)23(28)27-10-8-24(9-11-27)16-18(7-12-30-24)13-17-3-2-4-20(25)14-17/h2-6,14-15,18H,7-13,16H2,1H3/t18-/m1/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 415.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 164640540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).