4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate

C10H16N2O2 — CID 23311111

IUPAC4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate
SMILESNc1cc(=O)cc2n1CCCCC2.O
InChIInChI=1S/C10H14N2O.H2O/c11-10-7-9(13)6-8-4-2-1-3-5-12(8)10;/h6-7H,1-5,11H2;1H2
InChIKeyRXMUPBJSHDUSFC-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.33
Rot. Bonds

About 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate

4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate (PubChem CID 23311111) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate.

Molecular Properties

Compound Name4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate
PubChem CID23311111
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate
SMILESNc1cc(=O)cc2n1CCCCC2.O
InChIInChI=1S/C10H14N2O.H2O/c11-10-7-9(13)6-8-4-2-1-3-5-12(8)10;/h6-7H,1-5,11H2;1H2
InChIKeyRXMUPBJSHDUSFC-UHFFFAOYSA-N
XLogP0.33
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate?
The IUPAC name of 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate (CID 23311111) is 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate.
What is the SMILES notation for 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate?
The canonical SMILES for 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate is Nc1cc(=O)cc2n1CCCCC2.O.
What is the InChIKey of 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate?
The InChIKey is RXMUPBJSHDUSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O.H2O/c11-10-7-9(13)6-8-4-2-1-3-5-12(8)10;/h6-7H,1-5,11H2;1H2.
What are the key properties of 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate?
4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate has a molecular weight of 196.25 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-2-one;hydrate is sourced from PubChem (CID 23311111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).