11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione

C27H34FN3O3 — CID 11408726

IUPAC11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione
SMILESCC1=C2CCC(C)CC23OC1C1C(=O)N(CCCN2CCN(c4ccc(F)cc4)CC2)C(=O)C13
InChIInChI=1S/C27H34FN3O3/c1-17-4-9-21-18(2)24-22-23(27(21,16-17)34-24)26(33)31(25(22)32)11-3-10-29-12-14-30(15-13-29)20-7-5-19(28)6-8-20/h5-8,17,22-24H,3-4,9-16H2,1-2H3
InChIKeyVJPQOGSHGIESIY-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.23
Rot. Bonds5

About 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione

11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione (PubChem CID 11408726) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione.

Molecular Properties

Compound Name11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione
PubChem CID11408726
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione
SMILESCC1=C2CCC(C)CC23OC1C1C(=O)N(CCCN2CCN(c4ccc(F)cc4)CC2)C(=O)C13
InChIInChI=1S/C27H34FN3O3/c1-17-4-9-21-18(2)24-22-23(27(21,16-17)34-24)26(33)31(25(22)32)11-3-10-29-12-14-30(15-13-29)20-7-5-19(28)6-8-20/h5-8,17,22-24H,3-4,9-16H2,1-2H3
InChIKeyVJPQOGSHGIESIY-UHFFFAOYSA-N
XLogP3.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione?
The IUPAC name of 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione (CID 11408726) is 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione.
What is the SMILES notation for 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione?
The canonical SMILES for 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione is CC1=C2CCC(C)CC23OC1C1C(=O)N(CCCN2CCN(c4ccc(F)cc4)CC2)C(=O)C13.
What is the InChIKey of 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione?
The InChIKey is VJPQOGSHGIESIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-17-4-9-21-18(2)24-22-23(27(21,16-17)34-24)26(33)31(25(22)32)11-3-10-29-12-14-30(15-13-29)20-7-5-19(28)6-8-20/h5-8,17,22-24H,3-4,9-16H2,1-2H3.
What are the key properties of 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione?
11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione has a molecular weight of 467.59 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione is sourced from PubChem (CID 11408726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).