methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate

C21H23ClN2O4 — CID 163282883

IUPACmethyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate
SMILESCOC(=O)CC1c2cc(Cl)ccc2NC(C)(C)C(=O)N1OCc1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-21(2)20(26)24(28-13-14-7-5-4-6-8-14)18(12-19(25)27-3)16-11-15(22)9-10-17(16)23-21/h4-11,18,23H,12-13H2,1-3H3
InChIKeyHGBSQIUZXCDCMZ-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.11
Rot. Bonds5

About methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate

methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate (PubChem CID 163282883) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate
PubChem CID163282883
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Namemethyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate
SMILESCOC(=O)CC1c2cc(Cl)ccc2NC(C)(C)C(=O)N1OCc1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-21(2)20(26)24(28-13-14-7-5-4-6-8-14)18(12-19(25)27-3)16-11-15(22)9-10-17(16)23-21/h4-11,18,23H,12-13H2,1-3H3
InChIKeyHGBSQIUZXCDCMZ-UHFFFAOYSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(5-chloro-2-oxo-1,3-dihydroindol-3-yl)amino]acetate
CID 43190830
methyl 2-[(2R)-1-benzyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetate
CID 86593353
methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate
CID 14925572
methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
CID 11215029
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928
methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2221652
methyl 2-[(2R,5R)-4-benzyl-5-methyl-3,6-dioxopiperazin-2-yl]acetate
CID 146250811
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
N-[6-chloro-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenylacetamide
CID 18886967
methyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate
CID 14811604
methyl 2-(2-oxo-3-propyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10989080
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate?
The IUPAC name of methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate (CID 163282883) is methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate.
What is the SMILES notation for methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate?
The canonical SMILES for methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate is COC(=O)CC1c2cc(Cl)ccc2NC(C)(C)C(=O)N1OCc1ccccc1.
What is the InChIKey of methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate?
The InChIKey is HGBSQIUZXCDCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-21(2)20(26)24(28-13-14-7-5-4-6-8-14)18(12-19(25)27-3)16-11-15(22)9-10-17(16)23-21/h4-11,18,23H,12-13H2,1-3H3.
What are the key properties of methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate?
methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate has a molecular weight of 402.88 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-chloro-2,2-dimethyl-3-oxo-4-phenylmethoxy-1,5-dihydro-1,4-benzodiazepin-5-yl)acetate is sourced from PubChem (CID 163282883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).