6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide

C27H27FN4O6 — CID 59158248

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)NCC1(O)CCCCC1)O3
InChIInChI=1S/C27H27FN4O6/c1-29-25(35)19-22(33)20-21-23(16(12-30-20)11-15-5-7-17(28)8-6-15)38-18(13-32(21)26(19)36)24(34)31-14-27(37)9-3-2-4-10-27/h5-8,12-13,33,37H,2-4,9-11,14H2,1H3,(H,29,35)(H,31,34)
InChIKeyMMSCOSBWYVDHFT-UHFFFAOYSA-N
MW522.53 g/mol
LogP2.19
Rot. Bonds6

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide (PubChem CID 59158248) has the molecular formula C27H27FN4O6 and a molecular weight of 522.53 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
PubChem CID59158248
Molecular FormulaC27H27FN4O6
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)NCC1(O)CCCCC1)O3
InChIInChI=1S/C27H27FN4O6/c1-29-25(35)19-22(33)20-21-23(16(12-30-20)11-15-5-7-17(28)8-6-15)38-18(13-32(21)26(19)36)24(34)31-14-27(37)9-3-2-4-10-27/h5-8,12-13,33,37H,2-4,9-11,14H2,1H3,(H,29,35)(H,31,34)
InChIKeyMMSCOSBWYVDHFT-UHFFFAOYSA-N
XLogP2.19
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide (CID 59158248) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)NCC1(O)CCCCC1)O3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The InChIKey is MMSCOSBWYVDHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6/c1-29-25(35)19-22(33)20-21-23(16(12-30-20)11-15-5-7-17(28)8-6-15)38-18(13-32(21)26(19)36)24(34)31-14-27(37)9-3-2-4-10-27/h5-8,12-13,33,37H,2-4,9-11,14H2,1H3,(H,29,35)(H,31,34).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide has a molecular weight of 522.53 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N-[(1-hydroxycyclohexyl)methyl]-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide is sourced from PubChem (CID 59158248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).