butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

C45H57FN4O3 — CID 156802456

IUPACbutane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCC.CCCC.O=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7OCC6c6ccccc6)cc5F)CC4)CC3)ccc21
InChIInChI=1S/C39H41FN4O3.C4H10.C2H6/c40-35-21-28(38-33-10-8-31(45)22-37(33)47-25-34(38)27-4-2-1-3-5-27)6-11-36(35)44-14-12-26(13-15-44)24-42-16-18-43(19-17-42)30-7-9-32-29(20-30)23-41-39(32)46;1-3-4-2;1-2/h1-11,20-22,26,34,38,45H,12-19,23-25H2,(H,41,46);3-4H2,1-2H3;1-2H3
InChIKeySPIVCAXDHHZDNP-UHFFFAOYSA-N
MW720.97 g/mol
LogP8.95
Rot. Bonds7

About butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 156802456) has the molecular formula C45H57FN4O3 and a molecular weight of 720.97 g/mol. Its IUPAC name is butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Namebutane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
PubChem CID156802456
Molecular FormulaC45H57FN4O3
Molecular Weight720.97 g/mol
Exact Mass720.44
IUPAC Namebutane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCC.CCCC.O=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7OCC6c6ccccc6)cc5F)CC4)CC3)ccc21
InChIInChI=1S/C39H41FN4O3.C4H10.C2H6/c40-35-21-28(38-33-10-8-31(45)22-37(33)47-25-34(38)27-4-2-1-3-5-27)6-11-36(35)44-14-12-26(13-15-44)24-42-16-18-43(19-17-42)30-7-9-32-29(20-30)23-41-39(32)46;1-3-4-2;1-2/h1-11,20-22,26,34,38,45H,12-19,23-25H2,(H,41,46);3-4H2,1-2H3;1-2H3
InChIKeySPIVCAXDHHZDNP-UHFFFAOYSA-N
XLogP8.95
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 174264799
6-fluoro-5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
CID 178026532
5-[4-[[1-[4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one;piperidine-2,6-dione
CID 178026535
5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 166648764
(3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155172545
(4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 158164492
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 155172455
(3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155196560
6-fluoro-5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methyl-3H-isoindol-1-one;piperidine-2,6-dione
CID 156802507
(3S)-3-[6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155172456
3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155172483
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[2-fluoro-4-[(4R)-7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 156554430

Frequently Asked Questions

What is the IUPAC name of butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (CID 156802456) is butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is CC.CCCC.O=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7OCC6c6ccccc6)cc5F)CC4)CC3)ccc21.
What is the InChIKey of butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is SPIVCAXDHHZDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN4O3.C4H10.C2H6/c40-35-21-28(38-33-10-8-31(45)22-37(33)47-25-34(38)27-4-2-1-3-5-27)6-11-36(35)44-14-12-26(13-15-44)24-42-16-18-43(19-17-42)30-7-9-32-29(20-30)23-41-39(32)46;1-3-4-2;1-2/h1-11,20-22,26,34,38,45H,12-19,23-25H2,(H,41,46);3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 720.97 g/mol, XLogP of 8.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;5-[4-[[1-[2-fluoro-4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 156802456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).