(10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol

C21H19N7O — CID 46937152

IUPAC(10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol
SMILESNc1nc(N)c2nc(CN3c4ccc(O)cc4C=CC4=CCC=C[C@@H]43)cnc2n1
InChIInChI=1S/C21H19N7O/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/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1
InChIKeyPCBWLKUEKANDCL-INIZCTEOSA-N
MW385.43 g/mol
LogP2.58
Rot. Bonds2

About (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol

(10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol (PubChem CID 46937152) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol.

Molecular Properties

Compound Name(10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol
PubChem CID46937152
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name(10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol
SMILESNc1nc(N)c2nc(CN3c4ccc(O)cc4C=CC4=CCC=C[C@@H]43)cnc2n1
InChIInChI=1S/C21H19N7O/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/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1
InChIKeyPCBWLKUEKANDCL-INIZCTEOSA-N
XLogP2.58
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol?
The IUPAC name of (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol (CID 46937152) is (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol.
What is the SMILES notation for (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol?
The canonical SMILES for (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol is Nc1nc(N)c2nc(CN3c4ccc(O)cc4C=CC4=CCC=C[C@@H]43)cnc2n1.
What is the InChIKey of (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol?
The InChIKey is PCBWLKUEKANDCL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19N7O/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/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1.
What are the key properties of (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol?
(10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol has a molecular weight of 385.43 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-11-[(2,4-diaminopteridin-6-yl)methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol is sourced from PubChem (CID 46937152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).