benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate

C26H25FN4O6 — CID 90792031

IUPACbenzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate
SMILESO=C(NC1CC2COC1c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2)OCc1ccccc1
InChIInChI=1S/C26H25FN4O6/c27-18-8-6-15(7-9-18)11-28-24(33)20-21(32)25(34)31-12-17-10-19(22(36-14-17)23(31)30-20)29-26(35)37-13-16-4-2-1-3-5-16/h1-9,17,19,22,32H,10-14H2,(H,28,33)(H,29,35)
InChIKeyRYZIMANCTWXGEZ-UHFFFAOYSA-N
MW508.51 g/mol
LogP2.40
Rot. Bonds6

About benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate

benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate (PubChem CID 90792031) has the molecular formula C26H25FN4O6 and a molecular weight of 508.51 g/mol. Its IUPAC name is benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate
PubChem CID90792031
Molecular FormulaC26H25FN4O6
Molecular Weight508.51 g/mol
Exact Mass508.18
IUPAC Namebenzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate
SMILESO=C(NC1CC2COC1c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2)OCc1ccccc1
InChIInChI=1S/C26H25FN4O6/c27-18-8-6-15(7-9-18)11-28-24(33)20-21(32)25(34)31-12-17-10-19(22(36-14-17)23(31)30-20)29-26(35)37-13-16-4-2-1-3-5-16/h1-9,17,19,22,32H,10-14H2,(H,28,33)(H,29,35)
InChIKeyRYZIMANCTWXGEZ-UHFFFAOYSA-N
XLogP2.40
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate?
The IUPAC name of benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate (CID 90792031) is benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate?
The canonical SMILES for benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate is O=C(NC1CC2COC1c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate?
The InChIKey is RYZIMANCTWXGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O6/c27-18-8-6-15(7-9-18)11-28-24(33)20-21(32)25(34)31-12-17-10-19(22(36-14-17)23(31)30-20)29-26(35)37-13-16-4-2-1-3-5-16/h1-9,17,19,22,32H,10-14H2,(H,28,33)(H,29,35).
What are the key properties of benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate?
benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate has a molecular weight of 508.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-11-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-12-yl]carbamate is sourced from PubChem (CID 90792031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).