7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C27H29ClN4O4 — CID 67019855

IUPAC7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(CC(C)C)C(=O)NC(=O)NC1=O.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2O.C11H16N2O3/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h2-9H,10H2,1H3;4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeyFAOFVZKRZYUPAM-UHFFFAOYSA-N
MW509.01 g/mol
LogP4.11
Rot. Bonds5

About 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 67019855) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID67019855
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(CC(C)C)C(=O)NC(=O)NC1=O.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2O.C11H16N2O3/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h2-9H,10H2,1H3;4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKeyFAOFVZKRZYUPAM-UHFFFAOYSA-N
XLogP4.11
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 67019855) is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FAOFVZKRZYUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O.C11H16N2O3/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h2-9H,10H2,1H3;4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16).
What are the key properties of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 509.01 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 67019855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).