ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

C24H29FN2O2S — CID 11834794

IUPACethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1
InChIInChI=1S/C24H29FN2O2S/c1-4-29-24(28)27-11-9-26(10-12-27)21-14-18-5-7-19(25)15-23(18)30-22-8-6-17(16(2)3)13-20(21)22/h5-8,13,15-16,21H,4,9-12,14H2,1-3H3
InChIKeyPIPLWNLJAFTEFT-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.47
Rot. Bonds3

About ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate (PubChem CID 11834794) has the molecular formula C24H29FN2O2S and a molecular weight of 428.57 g/mol. Its IUPAC name is ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
PubChem CID11834794
Molecular FormulaC24H29FN2O2S
Molecular Weight428.57 g/mol
Exact Mass428.19
IUPAC Nameethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1
InChIInChI=1S/C24H29FN2O2S/c1-4-29-24(28)27-11-9-26(10-12-27)21-14-18-5-7-19(25)15-23(18)30-22-8-6-17(16(2)3)13-20(21)22/h5-8,13,15-16,21H,4,9-12,14H2,1-3H3
InChIKeyPIPLWNLJAFTEFT-UHFFFAOYSA-N
XLogP5.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

Analyze ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49781892
2-methyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49781893
N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782791
N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782792
2-methyl-N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782794
2-methyl-N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782998
4-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazine-1-carboxylic acid ethyl ester
CID 44312468
2-Oxazolidinone, 3-(2-(4-(8-fluoro-2-methyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl)-, (+-)-
CID 3042509
Piperazine, 1-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447088
1-(3-Ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3054168
1-(9-Fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 4125011

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate (CID 11834794) is ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1.
What is the InChIKey of ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The InChIKey is PIPLWNLJAFTEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2S/c1-4-29-24(28)27-11-9-26(10-12-27)21-14-18-5-7-19(25)15-23(18)30-22-8-6-17(16(2)3)13-20(21)22/h5-8,13,15-16,21H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 11834794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).