ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C27H31FN4O4 — CID 53060916

IUPACethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(C)c(C)cc2N1
InChIInChI=1S/C27H31FN4O4/c1-4-36-27(35)16-21-15-25(33)32(24-14-19(3)18(2)13-23(24)29-21)17-26(34)31-11-9-30(10-12-31)22-7-5-20(28)6-8-22/h5-8,13-15,29H,4,9-12,16-17H2,1-3H3
InChIKeyDIMNUXJQNAQNPR-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.39
Rot. Bonds6

About ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53060916) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID53060916
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Nameethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(C)c(C)cc2N1
InChIInChI=1S/C27H31FN4O4/c1-4-36-27(35)16-21-15-25(33)32(24-14-19(3)18(2)13-23(24)29-21)17-26(34)31-11-9-30(10-12-31)22-7-5-20(28)6-8-22/h5-8,13-15,29H,4,9-12,16-17H2,1-3H3
InChIKeyDIMNUXJQNAQNPR-UHFFFAOYSA-N
XLogP3.39
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 53060916) is ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is CCOC(=O)CC1=CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(C)c(C)cc2N1.
What is the InChIKey of ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is DIMNUXJQNAQNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-4-36-27(35)16-21-15-25(33)32(24-14-19(3)18(2)13-23(24)29-21)17-26(34)31-11-9-30(10-12-31)22-7-5-20(28)6-8-22/h5-8,13-15,29H,4,9-12,16-17H2,1-3H3.
What are the key properties of ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 494.57 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dimethyl-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53060916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).