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

C30H35FN4O4 — CID 19056172

IUPACethyl 4-[2-[6-(4-fluorophenyl)-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)cc2)CC1
InChIInChI=1S/C30H35FN4O4/c1-4-39-29(38)34-15-13-33(14-16-34)26(37)19-35-24-8-6-5-7-22(24)32-23-17-30(2,3)18-25(36)27(23)28(35)20-9-11-21(31)12-10-20/h5-12,28,32H,4,13-19H2,1-3H3
InChIKeyPOWHNFJLFPPFBR-UHFFFAOYSA-N
MW534.63 g/mol
LogP4.74
Rot. Bonds4

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

ethyl 4-[2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate (PubChem CID 19056172) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl 4-[2-[6-(4-fluorophenyl)-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-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate
PubChem CID19056172
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Nameethyl 4-[2-[6-(4-fluorophenyl)-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)cc2)CC1
InChIInChI=1S/C30H35FN4O4/c1-4-39-29(38)34-15-13-33(14-16-34)26(37)19-35-24-8-6-5-7-22(24)32-23-17-30(2,3)18-25(36)27(23)28(35)20-9-11-21(31)12-10-20/h5-12,28,32H,4,13-19H2,1-3H3
InChIKeyPOWHNFJLFPPFBR-UHFFFAOYSA-N
XLogP4.74
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[6-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate (CID 19056172) is ethyl 4-[2-[6-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is POWHNFJLFPPFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-4-39-29(38)34-15-13-33(14-16-34)26(37)19-35-24-8-6-5-7-22(24)32-23-17-30(2,3)18-25(36)27(23)28(35)20-9-11-21(31)12-10-20/h5-12,28,32H,4,13-19H2,1-3H3.
What are the key properties of ethyl 4-[2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[6-(4-fluorophenyl)-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 534.63 g/mol, XLogP of 4.74, 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-(4-fluorophenyl)-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 19056172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).