7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one

C15H25N3O — CID 166896566

IUPAC7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one
SMILESC/C=C\C1=C(/C=N/C)NCCN(C(CC)CC)C1=O
InChIInChI=1S/C15H25N3O/c1-5-8-13-14(11-16-4)17-9-10-18(15(13)19)12(6-2)7-3/h5,8,11-12,17H,6-7,9-10H2,1-4H3/b8-5-,16-11+
InChIKeyOIFZSBAPVAQXSY-UOPFFVFUSA-N
MW263.38 g/mol
LogP2.14
Rot. Bonds5

About 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one

7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one (PubChem CID 166896566) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one.

Molecular Properties

Compound Name7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one
PubChem CID166896566
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one
SMILESC/C=C\C1=C(/C=N/C)NCCN(C(CC)CC)C1=O
InChIInChI=1S/C15H25N3O/c1-5-8-13-14(11-16-4)17-9-10-18(15(13)19)12(6-2)7-3/h5,8,11-12,17H,6-7,9-10H2,1-4H3/b8-5-,16-11+
InChIKeyOIFZSBAPVAQXSY-UOPFFVFUSA-N
XLogP2.14
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one?
The IUPAC name of 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one (CID 166896566) is 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one.
What is the SMILES notation for 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one?
The canonical SMILES for 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one is C/C=C\C1=C(/C=N/C)NCCN(C(CC)CC)C1=O.
What is the InChIKey of 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one?
The InChIKey is OIFZSBAPVAQXSY-UOPFFVFUSA-N. The full InChI is InChI=1S/C15H25N3O/c1-5-8-13-14(11-16-4)17-9-10-18(15(13)19)12(6-2)7-3/h5,8,11-12,17H,6-7,9-10H2,1-4H3/b8-5-,16-11+.
What are the key properties of 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one?
7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one has a molecular weight of 263.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methyliminomethyl)-4-pentan-3-yl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one is sourced from PubChem (CID 166896566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).