16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C28H32F2N8O3 — CID 122472089

IUPAC16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESO=C1Nc2cn(C3CCN(C(=O)C4CC4(F)F)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C28H32F2N8O3/c29-28(30)14-20(28)27(41)36-12-8-19(9-13-36)38-17-23-24(35-38)26(40)31-10-3-1-2-4-11-37-16-18(15-32-37)21-6-5-7-22(33-21)25(39)34-23/h5-7,15-17,19-20H,1-4,8-14H2,(H,31,40)(H,34,39)
InChIKeyAQLDNCJHOCPKMU-UHFFFAOYSA-N
MW566.61 g/mol
LogP3.52
Rot. Bonds2

About 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 122472089) has the molecular formula C28H32F2N8O3 and a molecular weight of 566.61 g/mol. Its IUPAC name is 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID122472089
Molecular FormulaC28H32F2N8O3
Molecular Weight566.61 g/mol
Exact Mass566.26
IUPAC Name16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESO=C1Nc2cn(C3CCN(C(=O)C4CC4(F)F)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C28H32F2N8O3/c29-28(30)14-20(28)27(41)36-12-8-19(9-13-36)38-17-23-24(35-38)26(40)31-10-3-1-2-4-11-37-16-18(15-32-37)21-6-5-7-22(33-21)25(39)34-23/h5-7,15-17,19-20H,1-4,8-14H2,(H,31,40)(H,34,39)
InChIKeyAQLDNCJHOCPKMU-UHFFFAOYSA-N
XLogP3.52
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 122472089) is 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is O=C1Nc2cn(C3CCN(C(=O)C4CC4(F)F)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.
What is the InChIKey of 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is AQLDNCJHOCPKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O3/c29-28(30)14-20(28)27(41)36-12-8-19(9-13-36)38-17-23-24(35-38)26(40)31-10-3-1-2-4-11-37-16-18(15-32-37)21-6-5-7-22(33-21)25(39)34-23/h5-7,15-17,19-20H,1-4,8-14H2,(H,31,40)(H,34,39).
What are the key properties of 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 566.61 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 122472089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).