1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride

C60H65ClF2N10O7 — CID 167655051

IUPAC1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(CC2(F)CC2)CC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCNCC1.Cl.O=CC1(F)CC1
InChIInChI=1S/C30H32FN5O3.C26H27N5O3.C4H5FO.ClH/c1-29(11-13-34(14-12-29)18-30(31)9-10-30)35-17-19(16-32-35)15-20-5-6-23-26-21(20)3-2-4-22(26)28(39)36(23)24-7-8-25(37)33-27(24)38;1-26(9-11-27-12-10-26)30-15-16(14-28-30)13-17-5-6-20-23-18(17)3-2-4-19(23)25(34)31(20)21-7-8-22(32)29-24(21)33;5-4(3-6)1-2-4;/h2-6,16-17,24H,7-15,18H2,1H3,(H,33,37,38);2-6,14-15,21,27H,7-13H2,1H3,(H,29,32,33);3H,1-2H2;1H
InChIKeyLNOSVVDEPDOMSZ-UHFFFAOYSA-N
MW1111.69 g/mol
LogP7.31
Rot. Bonds11

About 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride

1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 167655051) has the molecular formula C60H65ClF2N10O7 and a molecular weight of 1111.69 g/mol. Its IUPAC name is 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
PubChem CID167655051
Molecular FormulaC60H65ClF2N10O7
Molecular Weight1111.69 g/mol
Exact Mass1110.47
IUPAC Name1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(CC2(F)CC2)CC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCNCC1.Cl.O=CC1(F)CC1
InChIInChI=1S/C30H32FN5O3.C26H27N5O3.C4H5FO.ClH/c1-29(11-13-34(14-12-29)18-30(31)9-10-30)35-17-19(16-32-35)15-20-5-6-23-26-21(20)3-2-4-22(26)28(39)36(23)24-7-8-25(37)33-27(24)38;1-26(9-11-27-12-10-26)30-15-16(14-28-30)13-17-5-6-20-23-18(17)3-2-4-19(23)25(34)31(20)21-7-8-22(32)29-24(21)33;5-4(3-6)1-2-4;/h2-6,16-17,24H,7-15,18H2,1H3,(H,33,37,38);2-6,14-15,21,27H,7-13H2,1H3,(H,29,32,33);3H,1-2H2;1H
InChIKeyLNOSVVDEPDOMSZ-UHFFFAOYSA-N
XLogP7.31
TPSA200.94 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.69
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride (CID 167655051) is 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride is CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(CC2(F)CC2)CC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCNCC1.Cl.O=CC1(F)CC1.
What is the InChIKey of 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is LNOSVVDEPDOMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3.C26H27N5O3.C4H5FO.ClH/c1-29(11-13-34(14-12-29)18-30(31)9-10-30)35-17-19(16-32-35)15-20-5-6-23-26-21(20)3-2-4-22(26)28(39)36(23)24-7-8-25(37)33-27(24)38;1-26(9-11-27-12-10-26)30-15-16(14-28-30)13-17-5-6-20-23-18(17)3-2-4-19(23)25(34)31(20)21-7-8-22(32)29-24(21)33;5-4(3-6)1-2-4;/h2-6,16-17,24H,7-15,18H2,1H3,(H,33,37,38);2-6,14-15,21,27H,7-13H2,1H3,(H,29,32,33);3H,1-2H2;1H.
What are the key properties of 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride?
1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 1111.69 g/mol, XLogP of 7.31, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorocyclopropane-1-carbaldehyde;3-[6-[[1-[1-[(1-fluorocyclopropyl)methyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 167655051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).