6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C24H26FN5O4 — CID 54748847

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCN1CCNCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCO3
InChIInChI=1S/C24H26FN5O4/c25-17-3-1-15(2-4-17)13-16-14-28-19-20-22(16)34-12-11-30(20)24(33)18(21(19)31)23(32)27-7-10-29-8-5-26-6-9-29/h1-4,14,26,31H,5-13H2,(H,27,32)
InChIKeyMIMPZHAEECYCSA-UHFFFAOYSA-N
MW467.50 g/mol
LogP0.86
Rot. Bonds6

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748847) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748847
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESO=C(NCCN1CCNCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCO3
InChIInChI=1S/C24H26FN5O4/c25-17-3-1-15(2-4-17)13-16-14-28-19-20-22(16)34-12-11-30(20)24(33)18(21(19)31)23(32)27-7-10-29-8-5-26-6-9-29/h1-4,14,26,31H,5-13H2,(H,27,32)
InChIKeyMIMPZHAEECYCSA-UHFFFAOYSA-N
XLogP0.86
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748847) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is O=C(NCCN1CCNCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCO3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is MIMPZHAEECYCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c25-17-3-1-15(2-4-17)13-16-14-28-19-20-22(16)34-12-11-30(20)24(33)18(21(19)31)23(32)27-7-10-29-8-5-26-6-9-29/h1-4,14,26,31H,5-13H2,(H,27,32).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-(2-piperazin-1-ylethyl)-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).