7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C23H22ClN3O2 — CID 89391317

IUPAC7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESC=C/C=C(\C=C/Cc1ccncc1)CC1NC(=O)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C23H22ClN3O2/c1-3-5-17(7-4-6-16-10-12-25-13-11-16)14-20-23(29)27(2)21-9-8-18(24)15-19(21)22(28)26-20/h3-5,7-13,15,20H,1,6,14H2,2H3,(H,26,28)/b7-4-,17-5+
InChIKeyWMUCJXTZKHHZML-HKEIHEBHSA-N
MW407.90 g/mol
LogP4.11
Rot. Bonds6

About 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 89391317) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID89391317
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESC=C/C=C(\C=C/Cc1ccncc1)CC1NC(=O)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C23H22ClN3O2/c1-3-5-17(7-4-6-16-10-12-25-13-11-16)14-20-23(29)27(2)21-9-8-18(24)15-19(21)22(28)26-20/h3-5,7-13,15,20H,1,6,14H2,2H3,(H,26,28)/b7-4-,17-5+
InChIKeyWMUCJXTZKHHZML-HKEIHEBHSA-N
XLogP4.11
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 89391317) is 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is C=C/C=C(\C=C/Cc1ccncc1)CC1NC(=O)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is WMUCJXTZKHHZML-HKEIHEBHSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-3-5-17(7-4-6-16-10-12-25-13-11-16)14-20-23(29)27(2)21-9-8-18(24)15-19(21)22(28)26-20/h3-5,7-13,15,20H,1,6,14H2,2H3,(H,26,28)/b7-4-,17-5+.
What are the key properties of 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 407.90 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-3-[(2Z)-2-[(Z)-3-pyridin-4-ylprop-1-enyl]penta-2,4-dienyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 89391317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).