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

C27H27FN4O5 — CID 90981879

IUPACbenzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
SMILESO=C(NC1CC2CCC1c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2)OCc1ccccc1
InChIInChI=1S/C27H27FN4O5/c28-19-9-6-16(7-10-19)13-29-25(34)22-23(33)26(35)32-14-18-8-11-20(24(32)31-22)21(12-18)30-27(36)37-15-17-4-2-1-3-5-17/h1-7,9-10,18,20-21,33H,8,11-15H2,(H,29,34)(H,30,36)
InChIKeyNSLFNNONRMQNDM-UHFFFAOYSA-N
MW506.53 g/mol
LogP3.21
Rot. Bonds6

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

benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate (PubChem CID 90981879) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
PubChem CID90981879
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Namebenzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
SMILESO=C(NC1CC2CCC1c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2)OCc1ccccc1
InChIInChI=1S/C27H27FN4O5/c28-19-9-6-16(7-10-19)13-29-25(34)22-23(33)26(35)32-14-18-8-11-20(24(32)31-22)21(12-18)30-27(36)37-15-17-4-2-1-3-5-17/h1-7,9-10,18,20-21,33H,8,11-15H2,(H,29,34)(H,30,36)
InChIKeyNSLFNNONRMQNDM-UHFFFAOYSA-N
XLogP3.21
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate?
The IUPAC name of benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate (CID 90981879) is benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate?
The canonical SMILES for benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate is O=C(NC1CC2CCC1c1nc(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-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate?
The InChIKey is NSLFNNONRMQNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5/c28-19-9-6-16(7-10-19)13-29-25(34)22-23(33)26(35)32-14-18-8-11-20(24(32)31-22)21(12-18)30-27(36)37-15-17-4-2-1-3-5-17/h1-7,9-10,18,20-21,33H,8,11-15H2,(H,29,34)(H,30,36).
What are the key properties of benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate?
benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate has a molecular weight of 506.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate is sourced from PubChem (CID 90981879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).