11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C24H20N6O2 — CID 90408241

IUPAC11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCC3CCc4ccccc4O3)nc2n1-c1ccccc1
InChIInChI=1S/C24H20N6O2/c31-23-19-14-27-29-21(19)18-13-26-24(28-22(18)30(23)16-7-2-1-3-8-16)25-12-17-11-10-15-6-4-5-9-20(15)32-17/h1-9,13-14,17H,10-12H2,(H,27,29)(H,25,26,28)
InChIKeyJRQMMQLBBYKHQX-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.46
Rot. Bonds4

About 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408241) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408241
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NCC3CCc4ccccc4O3)nc2n1-c1ccccc1
InChIInChI=1S/C24H20N6O2/c31-23-19-14-27-29-21(19)18-13-26-24(28-22(18)30(23)16-7-2-1-3-8-16)25-12-17-11-10-15-6-4-5-9-20(15)32-17/h1-9,13-14,17H,10-12H2,(H,27,29)(H,25,26,28)
InChIKeyJRQMMQLBBYKHQX-UHFFFAOYSA-N
XLogP3.46
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408241) is 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is O=c1c2cn[nH]c2c2cnc(NCC3CCc4ccccc4O3)nc2n1-c1ccccc1.
What is the InChIKey of 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is JRQMMQLBBYKHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c31-23-19-14-27-29-21(19)18-13-26-24(28-22(18)30(23)16-7-2-1-3-8-16)25-12-17-11-10-15-6-4-5-9-20(15)32-17/h1-9,13-14,17H,10-12H2,(H,27,29)(H,25,26,28).
What are the key properties of 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 424.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).