benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate

C36H33ClFN5O4 — CID 123841624

IUPACbenzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
SMILESO=C(NC1CC2CCC1c1nc(-c3nc(Cl)c(Cc4ccc(F)cc4)[nH]3)c(OCc3ccccc3)c(=O)n1C2)OCc1ccccc1
InChIInChI=1S/C36H33ClFN5O4/c37-32-29(17-22-11-14-26(38)15-12-22)39-33(42-32)30-31(46-20-23-7-3-1-4-8-23)35(44)43-19-25-13-16-27(34(43)41-30)28(18-25)40-36(45)47-21-24-9-5-2-6-10-24/h1-12,14-15,25,27-28H,13,16-21H2,(H,39,42)(H,40,45)
InChIKeyDBBAIQJYSCYJOB-UHFFFAOYSA-N
MW654.14 g/mol
LogP6.79
Rot. Bonds9

About benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate

benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate (PubChem CID 123841624) has the molecular formula C36H33ClFN5O4 and a molecular weight of 654.14 g/mol. Its IUPAC name is benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
PubChem CID123841624
Molecular FormulaC36H33ClFN5O4
Molecular Weight654.14 g/mol
Exact Mass653.22
IUPAC Namebenzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate
SMILESO=C(NC1CC2CCC1c1nc(-c3nc(Cl)c(Cc4ccc(F)cc4)[nH]3)c(OCc3ccccc3)c(=O)n1C2)OCc1ccccc1
InChIInChI=1S/C36H33ClFN5O4/c37-32-29(17-22-11-14-26(38)15-12-22)39-33(42-32)30-31(46-20-23-7-3-1-4-8-23)35(44)43-19-25-13-16-27(34(43)41-30)28(18-25)40-36(45)47-21-24-9-5-2-6-10-24/h1-12,14-15,25,27-28H,13,16-21H2,(H,39,42)(H,40,45)
InChIKeyDBBAIQJYSCYJOB-UHFFFAOYSA-N
XLogP6.79
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate with MolForge

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Related Compounds

[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid
CID 67960485
N-[4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide
CID 123397376
benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
CID 71100907
benzyl-[4-[[1-cyano-2-(4-fluorophenyl)ethyl]carbamoyl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamic acid
CID 123678065
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
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
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
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
benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate
CID 23590709
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate?
The IUPAC name of benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate (CID 123841624) is benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-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-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate?
The canonical SMILES for benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate is O=C(NC1CC2CCC1c1nc(-c3nc(Cl)c(Cc4ccc(F)cc4)[nH]3)c(OCc3ccccc3)c(=O)n1C2)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate?
The InChIKey is DBBAIQJYSCYJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClFN5O4/c37-32-29(17-22-11-14-26(38)15-12-22)39-33(42-32)30-31(46-20-23-7-3-1-4-8-23)35(44)43-19-25-13-16-27(34(43)41-30)28(18-25)40-36(45)47-21-24-9-5-2-6-10-24/h1-12,14-15,25,27-28H,13,16-21H2,(H,39,42)(H,40,45).
What are the key properties of benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate?
benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate has a molecular weight of 654.14 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]carbamate is sourced from PubChem (CID 123841624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).