cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone

C26H29FN2O2 — CID 69284091

IUPACcyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(CC2CC3c4ccccc4Cc4ccc(F)cc4C3O2)CC1
InChIInChI=1S/C26H29FN2O2/c27-20-8-7-19-13-18-3-1-2-4-22(18)24-15-21(31-25(24)23(19)14-20)16-28-9-11-29(12-10-28)26(30)17-5-6-17/h1-4,7-8,14,17,21,24-25H,5-6,9-13,15-16H2
InChIKeyRSRYFVOZUXSMOH-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.90
Rot. Bonds3

About cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone

cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 69284091) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID69284091
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Namecyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(CC2CC3c4ccccc4Cc4ccc(F)cc4C3O2)CC1
InChIInChI=1S/C26H29FN2O2/c27-20-8-7-19-13-18-3-1-2-4-22(18)24-15-21(31-25(24)23(19)14-20)16-28-9-11-29(12-10-28)26(30)17-5-6-17/h1-4,7-8,14,17,21,24-25H,5-6,9-13,15-16H2
InChIKeyRSRYFVOZUXSMOH-UHFFFAOYSA-N
XLogP3.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carbonyl chloride
CID 59827039
1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid
CID 59827023
1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine
CID 59799501
[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-yl]methanol
CID 59827049
1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one
CID 91305332
[(2S,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 10125435
[(2S,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 101166384
(2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate
CID 59827029
[(2S,4R,7R)-18-fluoro-3-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-4-yl]methanol
CID 59465324
2-[4-(3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-ylmethyl)piperazin-1-yl]ethanol
CID 59827070
2-[4-[(17-fluoro-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]ethanol
CID 11998854
1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol
CID 143330612

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone (CID 69284091) is cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone is O=C(C1CC1)N1CCN(CC2CC3c4ccccc4Cc4ccc(F)cc4C3O2)CC1.
What is the InChIKey of cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is RSRYFVOZUXSMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c27-20-8-7-19-13-18-3-1-2-4-22(18)24-15-21(31-25(24)23(19)14-20)16-28-9-11-29(12-10-28)26(30)17-5-6-17/h1-4,7-8,14,17,21,24-25H,5-6,9-13,15-16H2.
What are the key properties of cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 420.53 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 69284091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).