[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

C29H27ClFN5O4 — CID 67960485

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-1-yl]carbamic acid
SMILESO=C(O)NC12CCC(CC1)Cn1c2nc(-c2nc(Cl)c(Cc3ccc(F)cc3)[nH]2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C29H27ClFN5O4/c30-24-21(14-17-6-8-20(31)9-7-17)32-25(34-24)22-23(40-16-19-4-2-1-3-5-19)26(37)36-15-18-10-12-29(13-11-18,27(36)33-22)35-28(38)39/h1-9,18,35H,10-16H2,(H,32,34)(H,38,39)
InChIKeyZVAYWWOHUADUIC-UHFFFAOYSA-N
MW564.02 g/mol
LogP5.26
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-1-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-1-yl]carbamic acid (PubChem CID 67960485) 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-1-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-1-yl]carbamic acid
PubChem CID67960485
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-1-yl]carbamic acid
SMILESO=C(O)NC12CCC(CC1)Cn1c2nc(-c2nc(Cl)c(Cc3ccc(F)cc3)[nH]2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C29H27ClFN5O4/c30-24-21(14-17-6-8-20(31)9-7-17)32-25(34-24)22-23(40-16-19-4-2-1-3-5-19)26(37)36-15-18-10-12-29(13-11-18,27(36)33-22)35-28(38)39/h1-9,18,35H,10-16H2,(H,32,34)(H,38,39)
InChIKeyZVAYWWOHUADUIC-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
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-1-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-1-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-1-yl]carbamic acid (CID 67960485) 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-1-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-1-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-1-yl]carbamic acid is O=C(O)NC12CCC(CC1)Cn1c2nc(-c2nc(Cl)c(Cc3ccc(F)cc3)[nH]2)c(OCc2ccccc2)c1=O.
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-1-yl]carbamic acid?
The InChIKey is ZVAYWWOHUADUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O4/c30-24-21(14-17-6-8-20(31)9-7-17)32-25(34-24)22-23(40-16-19-4-2-1-3-5-19)26(37)36-15-18-10-12-29(13-11-18,27(36)33-22)35-28(38)39/h1-9,18,35H,10-16H2,(H,32,34)(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-1-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-1-yl]carbamic acid has a molecular weight of 564.02 g/mol, XLogP of 5.26, 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-1-yl]carbamic acid is sourced from PubChem (CID 67960485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).