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

C18H17ClN2O3 — CID 69219545

IUPACmethyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc2c(c1)NC(=O)c1ccc(Cl)cc1N2
InChIInChI=1S/C18H17ClN2O3/c1-18(2,17(23)24-3)10-4-7-13-15(8-10)21-16(22)12-6-5-11(19)9-14(12)20-13/h4-9,20H,1-3H3,(H,21,22)
InChIKeyFMFFNSQDMDUXPS-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.10
Rot. Bonds2

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

methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate (PubChem CID 69219545) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate
PubChem CID69219545
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Namemethyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc2c(c1)NC(=O)c1ccc(Cl)cc1N2
InChIInChI=1S/C18H17ClN2O3/c1-18(2,17(23)24-3)10-4-7-13-15(8-10)21-16(22)12-6-5-11(19)9-14(12)20-13/h4-9,20H,1-3H3,(H,21,22)
InChIKeyFMFFNSQDMDUXPS-UHFFFAOYSA-N
XLogP4.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate (CID 69219545) is methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate is COC(=O)C(C)(C)c1ccc2c(c1)NC(=O)c1ccc(Cl)cc1N2.
What is the InChIKey of methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate?
The InChIKey is FMFFNSQDMDUXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-18(2,17(23)24-3)10-4-7-13-15(8-10)21-16(22)12-6-5-11(19)9-14(12)20-13/h4-9,20H,1-3H3,(H,21,22).
What are the key properties of methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate?
methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate has a molecular weight of 344.80 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoate is sourced from PubChem (CID 69219545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).