(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one

C16H15N5O2 — CID 135424985

IUPAC(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one
SMILESCn1c2c(c3ccccc31)/C(=C1\N=C(N)NC1=O)CCNC2=O
InChIInChI=1S/C16H15N5O2/c1-21-10-5-3-2-4-8(10)11-9(6-7-18-15(23)13(11)21)12-14(22)20-16(17)19-12/h2-5H,6-7H2,1H3,(H,18,23)(H3,17,19,20,22)/b12-9-
InChIKeyVIUAHGDCCYZIKV-XFXZXTDPSA-N
MW309.33 g/mol
LogP0.47
Rot. Bonds

About (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one

(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one (PubChem CID 135424985) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one.

Molecular Properties

Compound Name(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one
PubChem CID135424985
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one
SMILESCn1c2c(c3ccccc31)/C(=C1\N=C(N)NC1=O)CCNC2=O
InChIInChI=1S/C16H15N5O2/c1-21-10-5-3-2-4-8(10)11-9(6-7-18-15(23)13(11)21)12-14(22)20-16(17)19-12/h2-5H,6-7H2,1H3,(H,18,23)(H3,17,19,20,22)/b12-9-
InChIKeyVIUAHGDCCYZIKV-XFXZXTDPSA-N
XLogP0.47
TPSA101.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one?
The IUPAC name of (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one (CID 135424985) is (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one.
What is the SMILES notation for (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one?
The canonical SMILES for (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one is Cn1c2c(c3ccccc31)/C(=C1\N=C(N)NC1=O)CCNC2=O.
What is the InChIKey of (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one?
The InChIKey is VIUAHGDCCYZIKV-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-21-10-5-3-2-4-8(10)11-9(6-7-18-15(23)13(11)21)12-14(22)20-16(17)19-12/h2-5H,6-7H2,1H3,(H,18,23)(H3,17,19,20,22)/b12-9-.
What are the key properties of (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one?
(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one has a molecular weight of 309.33 g/mol, XLogP of 0.47, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-10-methyl-3,4-dihydro-2H-azepino[3,4-b]indol-1-one is sourced from PubChem (CID 135424985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).