[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]carbamic acid

C29H27ClFN5O4 — CID 123952803

IUPAC[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]carbamic acid
SMILESO=C(O)NC1CC2CCC1c1nc(-c3nc(Cl)c(Cc4ccc(F)cc4)[nH]3)c(OCc3ccccc3)c(=O)n1C2
InChIInChI=1S/C29H27ClFN5O4/c30-25-22(12-16-6-9-19(31)10-7-16)32-26(35-25)23-24(40-15-17-4-2-1-3-5-17)28(37)36-14-18-8-11-20(27(36)34-23)21(13-18)33-29(38)39/h1-7,9-10,18,20-21,33H,8,11-15H2,(H,32,35)(H,38,39)
InChIKeyGHDBHEQMICZDPG-UHFFFAOYSA-N
MW564.02 g/mol
LogP5.13
Rot. Bonds7

About [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]carbamic acid

[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]carbamic acid (PubChem CID 123952803) has the molecular formula C29H27ClFN5O4 and a molecular weight of 564.02 g/mol. Its IUPAC name is [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]carbamic acid.

Molecular Properties

Compound Name[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]carbamic acid
PubChem CID123952803
Molecular FormulaC29H27ClFN5O4
Molecular Weight564.02 g/mol
Exact Mass563.17
IUPAC Name[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]carbamic acid
SMILESO=C(O)NC1CC2CCC1c1nc(-c3nc(Cl)c(Cc4ccc(F)cc4)[nH]3)c(OCc3ccccc3)c(=O)n1C2
InChIInChI=1S/C29H27ClFN5O4/c30-25-22(12-16-6-9-19(31)10-7-16)32-26(35-25)23-24(40-15-17-4-2-1-3-5-17)28(37)36-14-18-8-11-20(27(36)34-23)21(13-18)33-29(38)39/h1-7,9-10,18,20-21,33H,8,11-15H2,(H,32,35)(H,38,39)
InChIKeyGHDBHEQMICZDPG-UHFFFAOYSA-N
XLogP5.13
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.02
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]carbamic acid?
The IUPAC name of [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]carbamic acid (CID 123952803) is [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]carbamic acid.
What is the SMILES notation for [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]carbamic acid?
The canonical SMILES for [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]carbamic acid is O=C(O)NC1CC2CCC1c1nc(-c3nc(Cl)c(Cc4ccc(F)cc4)[nH]3)c(OCc3ccccc3)c(=O)n1C2.
What is the InChIKey of [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]carbamic acid?
The InChIKey is GHDBHEQMICZDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O4/c30-25-22(12-16-6-9-19(31)10-7-16)32-26(35-25)23-24(40-15-17-4-2-1-3-5-17)28(37)36-14-18-8-11-20(27(36)34-23)21(13-18)33-29(38)39/h1-7,9-10,18,20-21,33H,8,11-15H2,(H,32,35)(H,38,39).
What are the key properties of [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]carbamic acid?
[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]carbamic acid has a molecular weight of 564.02 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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]carbamic acid is sourced from PubChem (CID 123952803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).