1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one

C25H25N3O — CID 154636854

IUPAC1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one
SMILESNC1N(C(=O)CCc2ccccc2)CC2c3ccccc3Cc3ccccc3N21
InChIInChI=1S/C25H25N3O/c26-25-27(24(29)15-14-18-8-2-1-3-9-18)17-23-21-12-6-4-10-19(21)16-20-11-5-7-13-22(20)28(23)25/h1-13,23,25H,14-17,26H2
InChIKeyBSJOWFMOXOVWBD-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.86
Rot. Bonds3

About 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one

1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one (PubChem CID 154636854) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one
PubChem CID154636854
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one
SMILESNC1N(C(=O)CCc2ccccc2)CC2c3ccccc3Cc3ccccc3N21
InChIInChI=1S/C25H25N3O/c26-25-27(24(29)15-14-18-8-2-1-3-9-18)17-23-21-12-6-4-10-19(21)16-20-11-5-7-13-22(20)28(23)25/h1-13,23,25H,14-17,26H2
InChIKeyBSJOWFMOXOVWBD-UHFFFAOYSA-N
XLogP3.86
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one (CID 154636854) is 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one is NC1N(C(=O)CCc2ccccc2)CC2c3ccccc3Cc3ccccc3N21.
What is the InChIKey of 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one?
The InChIKey is BSJOWFMOXOVWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c26-25-27(24(29)15-14-18-8-2-1-3-9-18)17-23-21-12-6-4-10-19(21)16-20-11-5-7-13-22(20)28(23)25/h1-13,23,25H,14-17,26H2.
What are the key properties of 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one?
1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one has a molecular weight of 383.50 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 154636854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).