1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one

C22H20ClFN4O4 — CID 11590675

IUPAC1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESCc1nnc(CN2Cc3ccccc3N(C(=O)c3ccc(OCCF)cc3Cl)CC2=O)o1
InChIInChI=1S/C22H20ClFN4O4/c1-14-25-26-20(32-14)12-27-11-15-4-2-3-5-19(15)28(13-21(27)29)22(30)17-7-6-16(10-18(17)23)31-9-8-24/h2-7,10H,8-9,11-13H2,1H3
InChIKeyWCQAGZJBDMTLQN-UHFFFAOYSA-N
MW458.88 g/mol
LogP3.57
Rot. Bonds6

About 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one

1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one (PubChem CID 11590675) has the molecular formula C22H20ClFN4O4 and a molecular weight of 458.88 g/mol. Its IUPAC name is 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
PubChem CID11590675
Molecular FormulaC22H20ClFN4O4
Molecular Weight458.88 g/mol
Exact Mass458.12
IUPAC Name1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESCc1nnc(CN2Cc3ccccc3N(C(=O)c3ccc(OCCF)cc3Cl)CC2=O)o1
InChIInChI=1S/C22H20ClFN4O4/c1-14-25-26-20(32-14)12-27-11-15-4-2-3-5-19(15)28(13-21(27)29)22(30)17-7-6-16(10-18(17)23)31-9-8-24/h2-7,10H,8-9,11-13H2,1H3
InChIKeyWCQAGZJBDMTLQN-UHFFFAOYSA-N
XLogP3.57
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The IUPAC name of 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one (CID 11590675) is 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one is Cc1nnc(CN2Cc3ccccc3N(C(=O)c3ccc(OCCF)cc3Cl)CC2=O)o1.
What is the InChIKey of 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The InChIKey is WCQAGZJBDMTLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4/c1-14-25-26-20(32-14)12-27-11-15-4-2-3-5-19(15)28(13-21(27)29)22(30)17-7-6-16(10-18(17)23)31-9-8-24/h2-7,10H,8-9,11-13H2,1H3.
What are the key properties of 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one has a molecular weight of 458.88 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 11590675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).