3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one

C15H17N3O2 — CID 143272961

IUPAC3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(N2CCCOc3ccc(CN)cc32)=C1N
InChIInChI=1S/C15H17N3O2/c1-9-13(17)14(15(9)19)18-5-2-6-20-12-4-3-10(8-16)7-11(12)18/h3-4,7H,1-2,5-6,8,16-17H2
InChIKeyXMVSFRVPEUFSBX-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.04
Rot. Bonds2

About 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one

3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one (PubChem CID 143272961) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one
PubChem CID143272961
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(N2CCCOc3ccc(CN)cc32)=C1N
InChIInChI=1S/C15H17N3O2/c1-9-13(17)14(15(9)19)18-5-2-6-20-12-4-3-10(8-16)7-11(12)18/h3-4,7H,1-2,5-6,8,16-17H2
InChIKeyXMVSFRVPEUFSBX-UHFFFAOYSA-N
XLogP1.04
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-[7-[(iodoamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-4-methylidenecyclobut-2-en-1-one
CID 143273029
[2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium
CID 143587698
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
CID 59802949
2-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,4-dimethylidenecyclobuten-1-amine
CID 145471824
5-(aminomethyl)-2-piperidin-1-ylaniline
CID 82506966
3-[7-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
CID 59803004
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
1-(7-amino-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-pyrrolidin-1-ylethanone
CID 67264900
4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115180556
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one?
The IUPAC name of 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one (CID 143272961) is 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one is C=C1C(=O)C(N2CCCOc3ccc(CN)cc32)=C1N.
What is the InChIKey of 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one?
The InChIKey is XMVSFRVPEUFSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-9-13(17)14(15(9)19)18-5-2-6-20-12-4-3-10(8-16)7-11(12)18/h3-4,7H,1-2,5-6,8,16-17H2.
What are the key properties of 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one?
3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one has a molecular weight of 271.32 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one is sourced from PubChem (CID 143272961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).