3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one

C25H25N2O4+ — CID 7124644

IUPAC3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1coc3ccccc3c1=O)[NH2+]C2
InChIInChI=1S/C25H24N2O4/c1-3-29-22-12-16-14-26-24(18-15-31-21-10-6-5-8-17(21)25(18)28)19-9-7-11-27(19)20(16)13-23(22)30-4-2/h5-13,15,24,26H,3-4,14H2,1-2H3/p+1/t24-/m1/s1
InChIKeyTYSGOOQFEPLJAB-XMMPIXPASA-O
MW417.49 g/mol
LogP3.55
Rot. Bonds5

About 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one

3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one (PubChem CID 7124644) has the molecular formula C25H25N2O4+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one.

Molecular Properties

Compound Name3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one
PubChem CID7124644
Molecular FormulaC25H25N2O4+
Molecular Weight417.49 g/mol
Exact Mass417.18
IUPAC Name3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1coc3ccccc3c1=O)[NH2+]C2
InChIInChI=1S/C25H24N2O4/c1-3-29-22-12-16-14-26-24(18-15-31-21-10-6-5-8-17(21)25(18)28)19-9-7-11-27(19)20(16)13-23(22)30-4-2/h5-13,15,24,26H,3-4,14H2,1-2H3/p+1/t24-/m1/s1
InChIKeyTYSGOOQFEPLJAB-XMMPIXPASA-O
XLogP3.55
TPSA70.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one?
The IUPAC name of 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one (CID 7124644) is 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one.
What is the SMILES notation for 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one?
The canonical SMILES for 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one is CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1coc3ccccc3c1=O)[NH2+]C2.
What is the InChIKey of 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one?
The InChIKey is TYSGOOQFEPLJAB-XMMPIXPASA-O. The full InChI is InChI=1S/C25H24N2O4/c1-3-29-22-12-16-14-26-24(18-15-31-21-10-6-5-8-17(21)25(18)28)19-9-7-11-27(19)20(16)13-23(22)30-4-2/h5-13,15,24,26H,3-4,14H2,1-2H3/p+1/t24-/m1/s1.
What are the key properties of 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one?
3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one has a molecular weight of 417.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one is sourced from PubChem (CID 7124644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).