[(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen

C24H30FNO4 — CID 158002391

IUPAC[(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
SMILESCc1cc(C(=O)N2CCC3(CC2)C[C@H](O)c2cc(F)ccc2O3)ccc1OC(C)C.[H][H]
InChIInChI=1S/C24H28FNO4.H2/c1-15(2)29-21-6-4-17(12-16(21)3)23(28)26-10-8-24(9-11-26)14-20(27)19-13-18(25)5-7-22(19)30-24;/h4-7,12-13,15,20,27H,8-11,14H2,1-3H3;1H/t20-;/m0./s1
InChIKeyFDWUQXRBIDYTNE-BDQAORGHSA-N
MW415.51 g/mol
LogP4.66
Rot. Bonds3

About [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen

[(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen (PubChem CID 158002391) has the molecular formula C24H30FNO4 and a molecular weight of 415.51 g/mol. Its IUPAC name is [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
PubChem CID158002391
Molecular FormulaC24H30FNO4
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name[(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
SMILESCc1cc(C(=O)N2CCC3(CC2)C[C@H](O)c2cc(F)ccc2O3)ccc1OC(C)C.[H][H]
InChIInChI=1S/C24H28FNO4.H2/c1-15(2)29-21-6-4-17(12-16(21)3)23(28)26-10-8-24(9-11-26)14-20(27)19-13-18(25)5-7-22(19)30-24;/h4-7,12-13,15,20,27H,8-11,14H2,1-3H3;1H/t20-;/m0./s1
InChIKeyFDWUQXRBIDYTNE-BDQAORGHSA-N
XLogP4.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-1'-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 130364196
(6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-[3-(methylaminomethyl)-4-propan-2-yloxyphenyl]methanone
CID 130371312
(4-hydroxy-2-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undec-2-en-9-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741092
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741052
(4S)-6-fluoro-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol
CID 104948042
sodium;2-bromopropane;hydride;4-hydroxy-1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile;1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carbonitrile
CID 162041533
[4-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126740950
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551586
(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclooctane]-4-ol
CID 104948441
[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
CID 158525654
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805532
9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one
CID 126741107

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen?
The IUPAC name of [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen (CID 158002391) is [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen.
What is the SMILES notation for [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen?
The canonical SMILES for [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen is Cc1cc(C(=O)N2CCC3(CC2)C[C@H](O)c2cc(F)ccc2O3)ccc1OC(C)C.[H][H].
What is the InChIKey of [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen?
The InChIKey is FDWUQXRBIDYTNE-BDQAORGHSA-N. The full InChI is InChI=1S/C24H28FNO4.H2/c1-15(2)29-21-6-4-17(12-16(21)3)23(28)26-10-8-24(9-11-26)14-20(27)19-13-18(25)5-7-22(19)30-24;/h4-7,12-13,15,20,27H,8-11,14H2,1-3H3;1H/t20-;/m0./s1.
What are the key properties of [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen?
[(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen has a molecular weight of 415.51 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen is sourced from PubChem (CID 158002391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).