benzyl-[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

C36H33ClFN5O4 — CID 71075719

IUPACbenzyl-[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
SMILESO=C(O)N(Cc1ccccc1)C12CCC(CC1)Cn1c2nc(-c2nc(Cl)c(Cc3ccc(F)cc3)[nH]2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C36H33ClFN5O4/c37-31-28(19-23-11-13-27(38)14-12-23)39-32(41-31)29-30(47-22-26-9-5-2-6-10-26)33(44)42-20-25-15-17-36(18-16-25,34(42)40-29)43(35(45)46)21-24-7-3-1-4-8-24/h1-14,25H,15-22H2,(H,39,41)(H,45,46)
InChIKeyPDKDGBFSXWDBRI-UHFFFAOYSA-N
MW654.14 g/mol
LogP7.18
Rot. Bonds9

About benzyl-[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

benzyl-[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 (PubChem CID 71075719) has the molecular formula C36H33ClFN5O4 and a molecular weight of 654.14 g/mol. Its IUPAC name is benzyl-[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.

Molecular Properties

Compound Namebenzyl-[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
PubChem CID71075719
Molecular FormulaC36H33ClFN5O4
Molecular Weight654.14 g/mol
Exact Mass653.22
IUPAC Namebenzyl-[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
SMILESO=C(O)N(Cc1ccccc1)C12CCC(CC1)Cn1c2nc(-c2nc(Cl)c(Cc3ccc(F)cc3)[nH]2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C36H33ClFN5O4/c37-31-28(19-23-11-13-27(38)14-12-23)39-32(41-31)29-30(47-22-26-9-5-2-6-10-26)33(44)42-20-25-15-17-36(18-16-25,34(42)40-29)43(35(45)46)21-24-7-3-1-4-8-24/h1-14,25H,15-22H2,(H,39,41)(H,45,46)
InChIKeyPDKDGBFSXWDBRI-UHFFFAOYSA-N
XLogP7.18
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[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?
The IUPAC name of benzyl-[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 71075719) is benzyl-[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.
What is the SMILES notation for benzyl-[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?
The canonical SMILES for benzyl-[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 is O=C(O)N(Cc1ccccc1)C12CCC(CC1)Cn1c2nc(-c2nc(Cl)c(Cc3ccc(F)cc3)[nH]2)c(OCc2ccccc2)c1=O.
What is the InChIKey of benzyl-[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?
The InChIKey is PDKDGBFSXWDBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClFN5O4/c37-31-28(19-23-11-13-27(38)14-12-23)39-32(41-31)29-30(47-22-26-9-5-2-6-10-26)33(44)42-20-25-15-17-36(18-16-25,34(42)40-29)43(35(45)46)21-24-7-3-1-4-8-24/h1-14,25H,15-22H2,(H,39,41)(H,45,46).
What are the key properties of benzyl-[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?
benzyl-[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 has a molecular weight of 654.14 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[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 is sourced from PubChem (CID 71075719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).