4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one

C11H9Br2N5O — CID 11003581

IUPAC4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
SMILESNc1ncc(C2=CCNC(=O)c3[nH]c(Br)c(Br)c32)[nH]1
InChIInChI=1S/C11H9Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h1,3,18H,2H2,(H,15,19)(H3,14,16,17)
InChIKeyZNIBKSGUBSYKLY-UHFFFAOYSA-N
MW387.04 g/mol
LogP2.02
Rot. Bonds1

About 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one

4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one (PubChem CID 11003581) has the molecular formula C11H9Br2N5O and a molecular weight of 387.04 g/mol. Its IUPAC name is 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
PubChem CID11003581
Molecular FormulaC11H9Br2N5O
Molecular Weight387.04 g/mol
Exact Mass384.92
IUPAC Name4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
SMILESNc1ncc(C2=CCNC(=O)c3[nH]c(Br)c(Br)c32)[nH]1
InChIInChI=1S/C11H9Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h1,3,18H,2H2,(H,15,19)(H3,14,16,17)
InChIKeyZNIBKSGUBSYKLY-UHFFFAOYSA-N
XLogP2.02
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.04
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?
The IUPAC name of 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one (CID 11003581) is 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one is Nc1ncc(C2=CCNC(=O)c3[nH]c(Br)c(Br)c32)[nH]1.
What is the InChIKey of 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?
The InChIKey is ZNIBKSGUBSYKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h1,3,18H,2H2,(H,15,19)(H3,14,16,17).
What are the key properties of 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one?
4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one has a molecular weight of 387.04 g/mol, XLogP of 2.02, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 11003581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).