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

C25H31FN2O2S — CID 3432476

IUPAC2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1
InChIInChI=1S/C25H31FN2O2S/c1-17(2)19-5-7-24-22(14-19)23(15-20-4-6-21(26)16-25(20)31-24)28-10-8-27(9-11-28)12-13-30-18(3)29/h4-7,14,16-17,23H,8-13,15H2,1-3H3
InChIKeyQNZLMJZKYPDINT-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.88
Rot. Bonds5

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

2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate (PubChem CID 3432476) has the molecular formula C25H31FN2O2S and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
PubChem CID3432476
Molecular FormulaC25H31FN2O2S
Molecular Weight442.60 g/mol
Exact Mass442.21
IUPAC Name2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1
InChIInChI=1S/C25H31FN2O2S/c1-17(2)19-5-7-24-22(14-19)23(15-20-4-6-21(26)16-25(20)31-24)28-10-8-27(9-11-28)12-13-30-18(3)29/h4-7,14,16-17,23H,8-13,15H2,1-3H3
InChIKeyQNZLMJZKYPDINT-UHFFFAOYSA-N
XLogP4.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-ethoxyethyl)-, ethanedioate (1:1)
CID 23723899
2-Oxazolidinone, 3-(2-(4-(8-fluoro-2-methyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl)-, (+-)-
CID 3042509
Vufb 10662
CID 6444380
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-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, 1-oxide, dihydrochloride, hemihydrate
CID 3065094
Piperazine, 1-(10,11-dihydro-8-ethyl-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447089
1-Piperazineethanol, 4-(10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate
CID 6447289
1-Piperazineethanol, 4-(10,11-dihydro-2-methyldibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1) (salt)
CID 6447292
1-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(trifluoromethyl)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)
CID 6447552
1-Piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, (R*,S*)-(+-), S-oxide, (Z)-2-butenedioate (1:1) (salt)
CID 6447884

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate (CID 3432476) is 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1.
What is the InChIKey of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate?
The InChIKey is QNZLMJZKYPDINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c1-17(2)19-5-7-24-22(14-19)23(15-20-4-6-21(26)16-25(20)31-24)28-10-8-27(9-11-28)12-13-30-18(3)29/h4-7,14,16-17,23H,8-13,15H2,1-3H3.
What are the key properties of 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate?
2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate has a molecular weight of 442.60 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 3432476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).