methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate

C18H15ClN2O3 — CID 91015876

IUPACmethyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc2c(cc1C)NC(=O)c1ccc(Cl)cc1N2
InChIInChI=1S/C18H15ClN2O3/c1-10-7-15-16(8-11(10)3-6-17(22)24-2)20-14-9-12(19)4-5-13(14)18(23)21-15/h3-9,20H,1-2H3,(H,21,23)
InChIKeyFSOFSCISDVCADW-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.14
Rot. Bonds2

About methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate

methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate (PubChem CID 91015876) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate
PubChem CID91015876
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Namemethyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc2c(cc1C)NC(=O)c1ccc(Cl)cc1N2
InChIInChI=1S/C18H15ClN2O3/c1-10-7-15-16(8-11(10)3-6-17(22)24-2)20-14-9-12(19)4-5-13(14)18(23)21-15/h3-9,20H,1-2H3,(H,21,23)
InChIKeyFSOFSCISDVCADW-UHFFFAOYSA-N
XLogP4.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate with MolForge

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Related Compounds

methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate
CID 169479545
2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid
CID 69219483
9-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 13445632
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218821
3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
methyl 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169478813
methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110

Frequently Asked Questions

What is the IUPAC name of methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate?
The IUPAC name of methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate (CID 91015876) is methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate is COC(=O)C=Cc1cc2c(cc1C)NC(=O)c1ccc(Cl)cc1N2.
What is the InChIKey of methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate?
The InChIKey is FSOFSCISDVCADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-10-7-15-16(8-11(10)3-6-17(22)24-2)20-14-9-12(19)4-5-13(14)18(23)21-15/h3-9,20H,1-2H3,(H,21,23).
What are the key properties of methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate?
methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate has a molecular weight of 342.78 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(9-chloro-3-methyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl)prop-2-enoate is sourced from PubChem (CID 91015876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).