ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate

C30H34F2N4O4 — CID 19056416

IUPACethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H34F2N4O4/c1-4-40-29(39)35-13-11-34(12-14-35)26(38)18-36-24-8-6-5-7-22(24)33-23-16-30(2,3)17-25(37)27(23)28(36)20-10-9-19(31)15-21(20)32/h5-10,15,28,33H,4,11-14,16-18H2,1-3H3
InChIKeyPPHYNXAYYGYLOF-UHFFFAOYSA-N
MW552.62 g/mol
LogP4.88
Rot. Bonds4

About ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate (PubChem CID 19056416) has the molecular formula C30H34F2N4O4 and a molecular weight of 552.62 g/mol. Its IUPAC name is ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
PubChem CID19056416
Molecular FormulaC30H34F2N4O4
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Nameethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H34F2N4O4/c1-4-40-29(39)35-13-11-34(12-14-35)26(38)18-36-24-8-6-5-7-22(24)33-23-16-30(2,3)17-25(37)27(23)28(36)20-10-9-19(31)15-21(20)32/h5-10,15,28,33H,4,11-14,16-18H2,1-3H3
InChIKeyPPHYNXAYYGYLOF-UHFFFAOYSA-N
XLogP4.88
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate (CID 19056416) is ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)cc2F)CC1.
What is the InChIKey of ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is PPHYNXAYYGYLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O4/c1-4-40-29(39)35-13-11-34(12-14-35)26(38)18-36-24-8-6-5-7-22(24)33-23-16-30(2,3)17-25(37)27(23)28(36)20-10-9-19(31)15-21(20)32/h5-10,15,28,33H,4,11-14,16-18H2,1-3H3.
What are the key properties of ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 552.62 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 19056416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).