ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate

C24H27ClFN3O5 — CID 89311444

IUPACethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)N1CCN(C(=O)c2ccc(OCCF)cc2Cl)c2ccccc2C1
InChIInChI=1S/C24H27ClFN3O5/c1-3-33-22(30)16-27(2)24(32)28-11-12-29(21-7-5-4-6-17(21)15-28)23(31)19-9-8-18(14-20(19)25)34-13-10-26/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyYHXRJMKTUASQTR-UHFFFAOYSA-N
MW491.95 g/mol
LogP3.77
Rot. Bonds7

About ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate

ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate (PubChem CID 89311444) has the molecular formula C24H27ClFN3O5 and a molecular weight of 491.95 g/mol. Its IUPAC name is ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate
PubChem CID89311444
Molecular FormulaC24H27ClFN3O5
Molecular Weight491.95 g/mol
Exact Mass491.16
IUPAC Nameethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)N1CCN(C(=O)c2ccc(OCCF)cc2Cl)c2ccccc2C1
InChIInChI=1S/C24H27ClFN3O5/c1-3-33-22(30)16-27(2)24(32)28-11-12-29(21-7-5-4-6-17(21)15-28)23(31)19-9-8-18(14-20(19)25)34-13-10-26/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyYHXRJMKTUASQTR-UHFFFAOYSA-N
XLogP3.77
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate (CID 89311444) is ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)N1CCN(C(=O)c2ccc(OCCF)cc2Cl)c2ccccc2C1.
What is the InChIKey of ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate?
The InChIKey is YHXRJMKTUASQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O5/c1-3-33-22(30)16-27(2)24(32)28-11-12-29(21-7-5-4-6-17(21)15-28)23(31)19-9-8-18(14-20(19)25)34-13-10-26/h4-9,14H,3,10-13,15-16H2,1-2H3.
What are the key properties of ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate?
ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate has a molecular weight of 491.95 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate is sourced from PubChem (CID 89311444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).