ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]

C24H38FN3 — CID 143498353

IUPACethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]
SMILESC=C(C)N1CC2(CCN(CC3CCCCN3)CC2)C2=C1C=CCC(F)=C2.CC
InChIInChI=1S/C22H32FN3.C2H6/c1-17(2)26-16-22(20-14-18(23)6-5-8-21(20)26)9-12-25(13-10-22)15-19-7-3-4-11-24-19;1-2/h5,8,14,19,24H,1,3-4,6-7,9-13,15-16H2,2H3;1-2H3
InChIKeyASJKLZQSKDPANC-UHFFFAOYSA-N
MW387.59 g/mol
LogP5.15
Rot. Bonds3

About ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]

ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine] (PubChem CID 143498353) has the molecular formula C24H38FN3 and a molecular weight of 387.59 g/mol. Its IUPAC name is ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine].

Molecular Properties

Compound Nameethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]
PubChem CID143498353
Molecular FormulaC24H38FN3
Molecular Weight387.59 g/mol
Exact Mass387.30
IUPAC Nameethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]
SMILESC=C(C)N1CC2(CCN(CC3CCCCN3)CC2)C2=C1C=CCC(F)=C2.CC
InChIInChI=1S/C22H32FN3.C2H6/c1-17(2)26-16-22(20-14-18(23)6-5-8-21(20)26)9-12-25(13-10-22)15-19-7-3-4-11-24-19;1-2/h5,8,14,19,24H,1,3-4,6-7,9-13,15-16H2,2H3;1-2H3
InChIKeyASJKLZQSKDPANC-UHFFFAOYSA-N
XLogP5.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]?
The IUPAC name of ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine] (CID 143498353) is ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine].
What is the SMILES notation for ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]?
The canonical SMILES for ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine] is C=C(C)N1CC2(CCN(CC3CCCCN3)CC2)C2=C1C=CCC(F)=C2.CC.
What is the InChIKey of ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]?
The InChIKey is ASJKLZQSKDPANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3.C2H6/c1-17(2)26-16-22(20-14-18(23)6-5-8-21(20)26)9-12-25(13-10-22)15-19-7-3-4-11-24-19;1-2/h5,8,14,19,24H,1,3-4,6-7,9-13,15-16H2,2H3;1-2H3.
What are the key properties of ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine]?
ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine] has a molecular weight of 387.59 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-1'-(piperidin-2-ylmethyl)-1-prop-1-en-2-ylspiro[2,6-dihydrocyclohepta[b]pyrrole-3,4'-piperidine] is sourced from PubChem (CID 143498353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).