N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide

C15H14BrN5O4 — CID 135897727

IUPACN-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide
SMILESCC(=O)NC1=N/C(=C2/CCNC(=O)c3c2cc(Br)n3C(C)=O)C(=O)N1
InChIInChI=1S/C15H14BrN5O4/c1-6(22)18-15-19-11(13(24)20-15)8-3-4-17-14(25)12-9(8)5-10(16)21(12)7(2)23/h5H,3-4H2,1-2H3,(H,17,25)(H2,18,19,20,22,24)/b11-8-
InChIKeyVAMZZBTXBZOVSP-FLIBITNWSA-N
MW408.21 g/mol
LogP0.38
Rot. Bonds

About N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide

N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide (PubChem CID 135897727) has the molecular formula C15H14BrN5O4 and a molecular weight of 408.21 g/mol. Its IUPAC name is N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide
PubChem CID135897727
Molecular FormulaC15H14BrN5O4
Molecular Weight408.21 g/mol
Exact Mass407.02
IUPAC NameN-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide
SMILESCC(=O)NC1=N/C(=C2/CCNC(=O)c3c2cc(Br)n3C(C)=O)C(=O)N1
InChIInChI=1S/C15H14BrN5O4/c1-6(22)18-15-19-11(13(24)20-15)8-3-4-17-14(25)12-9(8)5-10(16)21(12)7(2)23/h5H,3-4H2,1-2H3,(H,17,25)(H2,18,19,20,22,24)/b11-8-
InChIKeyVAMZZBTXBZOVSP-FLIBITNWSA-N
XLogP0.38
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide?
The IUPAC name of N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide (CID 135897727) is N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide.
What is the SMILES notation for N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide?
The canonical SMILES for N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide is CC(=O)NC1=N/C(=C2/CCNC(=O)c3c2cc(Br)n3C(C)=O)C(=O)N1.
What is the InChIKey of N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide?
The InChIKey is VAMZZBTXBZOVSP-FLIBITNWSA-N. The full InChI is InChI=1S/C15H14BrN5O4/c1-6(22)18-15-19-11(13(24)20-15)8-3-4-17-14(25)12-9(8)5-10(16)21(12)7(2)23/h5H,3-4H2,1-2H3,(H,17,25)(H2,18,19,20,22,24)/b11-8-.
What are the key properties of N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide?
N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide has a molecular weight of 408.21 g/mol, XLogP of 0.38, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-4-(1-acetyl-2-bromo-8-oxo-6,7-dihydro-5H-pyrrolo[2,3-c]azepin-4-ylidene)-5-oxo-1H-imidazol-2-yl]acetamide is sourced from PubChem (CID 135897727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).