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

C24H29FN4O5 — CID 123415636

IUPACtert-butyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC1c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2
InChIInChI=1S/C24H29FN4O5/c1-24(2,3)34-23(33)27-17-10-14-6-9-16(17)20-28-18(19(30)22(32)29(20)12-14)21(31)26-11-13-4-7-15(25)8-5-13/h4-5,7-8,14,16-17,30H,6,9-12H2,1-3H3,(H,26,31)(H,27,33)
InChIKeyGOKUMBKYSAJFFR-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.81
Rot. Bonds4

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

tert-butyl 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 123415636) has the molecular formula C24H29FN4O5 and a molecular weight of 472.52 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID123415636
Molecular FormulaC24H29FN4O5
Molecular Weight472.52 g/mol
Exact Mass472.21
IUPAC Nametert-butyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2CCC1c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2
InChIInChI=1S/C24H29FN4O5/c1-24(2,3)34-23(33)27-17-10-14-6-9-16(17)20-28-18(19(30)22(32)29(20)12-14)21(31)26-11-13-4-7-15(25)8-5-13/h4-5,7-8,14,16-17,30H,6,9-12H2,1-3H3,(H,26,31)(H,27,33)
InChIKeyGOKUMBKYSAJFFR-UHFFFAOYSA-N
XLogP2.81
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

benzyl N-[(1R,10S)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]-N-methylcarbamate
CID 71589540
N-[4-[[4-fluoro-2-(methylcarbamoyl)phenyl]methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide
CID 91609296
N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide
CID 90988958
tert-butyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9-(hydroxymethyl)-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
CID 67316968
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
tert-butyl (2S,4R)-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 54677600
[4-[(4-fluorophenyl)methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-5-yl] methanesulfonate
CID 86661452
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopropyl]carbamate
CID 107237946
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-3-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677635
benzyl N-[(1S,9R,10R)-6-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-10,13,13-trimethyl-4-oxo-3,7-diazatricyclo[8.2.1.03,8]trideca-5,7-dien-9-yl]carbamate;hydrochloride
CID 131729490
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 142913922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 tert-butyl 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 123415636) is tert-butyl 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 tert-butyl 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 tert-butyl 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 CC(C)(C)OC(=O)NC1CC2CCC1c1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n1C2.
What is the InChIKey of tert-butyl 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 GOKUMBKYSAJFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O5/c1-24(2,3)34-23(33)27-17-10-14-6-9-16(17)20-28-18(19(30)22(32)29(20)12-14)21(31)26-11-13-4-7-15(25)8-5-13/h4-5,7-8,14,16-17,30H,6,9-12H2,1-3H3,(H,26,31)(H,27,33).
What are the key properties of tert-butyl N-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate?
tert-butyl 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 472.52 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 123415636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).