6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide

C14H18N4O — CID 140735901

IUPAC6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide
SMILESNNC(=O)c1ccc2c(c1)N=C1CCCCCN1C2
InChIInChI=1S/C14H18N4O/c15-17-14(19)10-5-6-11-9-18-7-3-1-2-4-13(18)16-12(11)8-10/h5-6,8H,1-4,7,9,15H2,(H,17,19)
InChIKeyZSQPODKKBRVREF-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.71
Rot. Bonds1

About 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide

6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide (PubChem CID 140735901) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide.

Molecular Properties

Compound Name6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide
PubChem CID140735901
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide
SMILESNNC(=O)c1ccc2c(c1)N=C1CCCCCN1C2
InChIInChI=1S/C14H18N4O/c15-17-14(19)10-5-6-11-9-18-7-3-1-2-4-13(18)16-12(11)8-10/h5-6,8H,1-4,7,9,15H2,(H,17,19)
InChIKeyZSQPODKKBRVREF-UHFFFAOYSA-N
XLogP1.71
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide?
The IUPAC name of 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide (CID 140735901) is 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide.
What is the SMILES notation for 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide?
The canonical SMILES for 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide is NNC(=O)c1ccc2c(c1)N=C1CCCCCN1C2.
What is the InChIKey of 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide?
The InChIKey is ZSQPODKKBRVREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c15-17-14(19)10-5-6-11-9-18-7-3-1-2-4-13(18)16-12(11)8-10/h5-6,8H,1-4,7,9,15H2,(H,17,19).
What are the key properties of 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide?
6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide has a molecular weight of 258.32 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carbohydrazide is sourced from PubChem (CID 140735901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).