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

C27H32FN5O4 — CID 54748845

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCC(C)N1CCN(CCNC(=O)c2c(O)c3ncc(Cc4ccc(F)cc4)c4c3n(c2=O)CCO4)CC1
InChIInChI=1S/C27H32FN5O4/c1-17(2)32-11-9-31(10-12-32)8-7-29-26(35)21-24(34)22-23-25(37-14-13-33(23)27(21)36)19(16-30-22)15-18-3-5-20(28)6-4-18/h3-6,16-17,34H,7-15H2,1-2H3,(H,29,35)
InChIKeyMTBOPWZJJNIHJJ-UHFFFAOYSA-N
MW509.58 g/mol
LogP1.98
Rot. Bonds7

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-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-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748845) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-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-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748845
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCC(C)N1CCN(CCNC(=O)c2c(O)c3ncc(Cc4ccc(F)cc4)c4c3n(c2=O)CCO4)CC1
InChIInChI=1S/C27H32FN5O4/c1-17(2)32-11-9-31(10-12-32)8-7-29-26(35)21-24(34)22-23-25(37-14-13-33(23)27(21)36)19(16-30-22)15-18-3-5-20(28)6-4-18/h3-6,16-17,34H,7-15H2,1-2H3,(H,29,35)
InChIKeyMTBOPWZJJNIHJJ-UHFFFAOYSA-N
XLogP1.98
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-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-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748845) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-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-(4-propan-2-ylpiperazin-1-yl)ethyl]-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-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CC(C)N1CCN(CCNC(=O)c2c(O)c3ncc(Cc4ccc(F)cc4)c4c3n(c2=O)CCO4)CC1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is MTBOPWZJJNIHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-17(2)32-11-9-31(10-12-32)8-7-29-26(35)21-24(34)22-23-25(37-14-13-33(23)27(21)36)19(16-30-22)15-18-3-5-20(28)6-4-18/h3-6,16-17,34H,7-15H2,1-2H3,(H,29,35).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-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-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 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-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).