5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide

C18H18N4O2 — CID 22337386

IUPAC5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide
SMILESNC1CCCOc2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21
InChIInChI=1S/C18H18N4O2/c19-14-2-1-9-24-16-10-11(3-4-12(14)16)18(23)22-15-6-8-21-17-13(15)5-7-20-17/h3-8,10,14H,1-2,9,19H2,(H2,20,21,22,23)
InChIKeyATODJJXUMOOTDN-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.99
Rot. Bonds2

About 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide

5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide (PubChem CID 22337386) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide
PubChem CID22337386
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide
SMILESNC1CCCOc2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21
InChIInChI=1S/C18H18N4O2/c19-14-2-1-9-24-16-10-11(3-4-12(14)16)18(23)22-15-6-8-21-17-13(15)5-7-20-17/h3-8,10,14H,1-2,9,19H2,(H2,20,21,22,23)
InChIKeyATODJJXUMOOTDN-UHFFFAOYSA-N
XLogP2.99
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide?
The IUPAC name of 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide (CID 22337386) is 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide.
What is the SMILES notation for 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide?
The canonical SMILES for 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide is NC1CCCOc2cc(C(=O)Nc3ccnc4[nH]ccc34)ccc21.
What is the InChIKey of 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide?
The InChIKey is ATODJJXUMOOTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-14-2-1-9-24-16-10-11(3-4-12(14)16)18(23)22-15-6-8-21-17-13(15)5-7-20-17/h3-8,10,14H,1-2,9,19H2,(H2,20,21,22,23).
What are the key properties of 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide?
5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carboxamide is sourced from PubChem (CID 22337386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).