11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol

C21H17N7O — CID 11773511

IUPAC11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc43)cnc2n1
InChIInChI=1S/C21H17N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h1-10,29H,11H2,(H4,22,23,24,26,27)
InChIKeyXMDYYIQNDSEQJW-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.11
Rot. Bonds2

About 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol

11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol (PubChem CID 11773511) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol.

Molecular Properties

Compound Name11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol
PubChem CID11773511
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc43)cnc2n1
InChIInChI=1S/C21H17N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h1-10,29H,11H2,(H4,22,23,24,26,27)
InChIKeyXMDYYIQNDSEQJW-UHFFFAOYSA-N
XLogP3.11
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol?
The IUPAC name of 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol (CID 11773511) is 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol.
What is the SMILES notation for 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol?
The canonical SMILES for 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol is Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc43)cnc2n1.
What is the InChIKey of 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol?
The InChIKey is XMDYYIQNDSEQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h1-10,29H,11H2,(H4,22,23,24,26,27).
What are the key properties of 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol?
11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol has a molecular weight of 383.42 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-ol is sourced from PubChem (CID 11773511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).