1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one

C28H28FN5O2 — CID 71100909

IUPAC1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one
SMILESNC12CCC(CC1)Cn1c2nc(-c2ncc(Cc3ccc(F)cc3)[nH]2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C28H28FN5O2/c29-21-8-6-18(7-9-21)14-22-15-31-25(32-22)23-24(36-17-20-4-2-1-3-5-20)26(35)34-16-19-10-12-28(30,13-11-19)27(34)33-23/h1-9,15,19H,10-14,16-17,30H2,(H,31,32)
InChIKeyRMNCECJNUPZLQD-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.30
Rot. Bonds6

About 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one

1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one (PubChem CID 71100909) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one
PubChem CID71100909
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one
SMILESNC12CCC(CC1)Cn1c2nc(-c2ncc(Cc3ccc(F)cc3)[nH]2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C28H28FN5O2/c29-21-8-6-18(7-9-21)14-22-15-31-25(32-22)23-24(36-17-20-4-2-1-3-5-20)26(35)34-16-19-10-12-28(30,13-11-19)27(34)33-23/h1-9,15,19H,10-14,16-17,30H2,(H,31,32)
InChIKeyRMNCECJNUPZLQD-UHFFFAOYSA-N
XLogP4.30
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one (CID 71100909) is 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one is NC12CCC(CC1)Cn1c2nc(-c2ncc(Cc3ccc(F)cc3)[nH]2)c(OCc2ccccc2)c1=O.
What is the InChIKey of 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one?
The InChIKey is RMNCECJNUPZLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c29-21-8-6-18(7-9-21)14-22-15-31-25(32-22)23-24(36-17-20-4-2-1-3-5-20)26(35)34-16-19-10-12-28(30,13-11-19)27(34)33-23/h1-9,15,19H,10-14,16-17,30H2,(H,31,32).
What are the key properties of 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one?
1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one has a molecular weight of 485.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 71100909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).