(3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C16H13ClN4O2 — CID 53317656

IUPAC(3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1Nc2ccc(Cl)cc2NC(=O)/C1=C/NCc1ccncc1
InChIInChI=1S/C16H13ClN4O2/c17-11-1-2-13-14(7-11)21-16(23)12(15(22)20-13)9-19-8-10-3-5-18-6-4-10/h1-7,9,19H,8H2,(H,20,22)(H,21,23)/b12-9+
InChIKeyIEVCVSGUDOWWOA-FMIVXFBMSA-N
MW328.76 g/mol
LogP2.30
Rot. Bonds3

About (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

(3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 53317656) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID53317656
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name(3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1Nc2ccc(Cl)cc2NC(=O)/C1=C/NCc1ccncc1
InChIInChI=1S/C16H13ClN4O2/c17-11-1-2-13-14(7-11)21-16(23)12(15(22)20-13)9-19-8-10-3-5-18-6-4-10/h1-7,9,19H,8H2,(H,20,22)(H,21,23)/b12-9+
InChIKeyIEVCVSGUDOWWOA-FMIVXFBMSA-N
XLogP2.30
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 53317656) is (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is O=C1Nc2ccc(Cl)cc2NC(=O)/C1=C/NCc1ccncc1.
What is the InChIKey of (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is IEVCVSGUDOWWOA-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c17-11-1-2-13-14(7-11)21-16(23)12(15(22)20-13)9-19-8-10-3-5-18-6-4-10/h1-7,9,19H,8H2,(H,20,22)(H,21,23)/b12-9+.
What are the key properties of (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
(3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 328.76 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53317656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).