5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

C17H25N5O3 — CID 177178392

IUPAC5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCN1CC(=O)NC(CO)Cc2ccc(OC(N)/C(N)=C/C=C\N)cc21
InChIInChI=1S/C17H25N5O3/c1-22-9-16(24)21-12(10-23)7-11-4-5-13(8-15(11)22)25-17(20)14(19)3-2-6-18/h2-6,8,12,17,23H,7,9-10,18-20H2,1H3,(H,21,24)/b6-2-,14-3-
InChIKeyHHYLSLBWVLPRCZ-MRROBAEXSA-N
MW347.42 g/mol
LogP-0.87
Rot. Bonds5

About 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (PubChem CID 177178392) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
PubChem CID177178392
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCN1CC(=O)NC(CO)Cc2ccc(OC(N)/C(N)=C/C=C\N)cc21
InChIInChI=1S/C17H25N5O3/c1-22-9-16(24)21-12(10-23)7-11-4-5-13(8-15(11)22)25-17(20)14(19)3-2-6-18/h2-6,8,12,17,23H,7,9-10,18-20H2,1H3,(H,21,24)/b6-2-,14-3-
InChIKeyHHYLSLBWVLPRCZ-MRROBAEXSA-N
XLogP-0.87
TPSA139.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The IUPAC name of 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (CID 177178392) is 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The canonical SMILES for 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is CN1CC(=O)NC(CO)Cc2ccc(OC(N)/C(N)=C/C=C\N)cc21.
What is the InChIKey of 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The InChIKey is HHYLSLBWVLPRCZ-MRROBAEXSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-22-9-16(24)21-12(10-23)7-11-4-5-13(8-15(11)22)25-17(20)14(19)3-2-6-18/h2-6,8,12,17,23H,7,9-10,18-20H2,1H3,(H,21,24)/b6-2-,14-3-.
What are the key properties of 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one has a molecular weight of 347.42 g/mol, XLogP of -0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is sourced from PubChem (CID 177178392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).