N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine

C24H24FNOS — CID 12614458

IUPACN-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine
SMILESFc1ccc2c(c1)C(SCCNCCc1ccccc1)Cc1ccccc1O2
InChIInChI=1S/C24H24FNOS/c25-20-10-11-23-21(17-20)24(16-19-8-4-5-9-22(19)27-23)28-15-14-26-13-12-18-6-2-1-3-7-18/h1-11,17,24,26H,12-16H2
InChIKeyDXDONLBOUQVNOA-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.78
Rot. Bonds7

About N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine

N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine (PubChem CID 12614458) has the molecular formula C24H24FNOS and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine
PubChem CID12614458
Molecular FormulaC24H24FNOS
Molecular Weight393.53 g/mol
Exact Mass393.16
IUPAC NameN-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine
SMILESFc1ccc2c(c1)C(SCCNCCc1ccccc1)Cc1ccccc1O2
InChIInChI=1S/C24H24FNOS/c25-20-10-11-23-21(17-20)24(16-19-8-4-5-9-22(19)27-23)28-15-14-26-13-12-18-6-2-1-3-7-18/h1-11,17,24,26H,12-16H2
InChIKeyDXDONLBOUQVNOA-UHFFFAOYSA-N
XLogP5.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine?
The IUPAC name of N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine (CID 12614458) is N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine.
What is the SMILES notation for N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine?
The canonical SMILES for N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine is Fc1ccc2c(c1)C(SCCNCCc1ccccc1)Cc1ccccc1O2.
What is the InChIKey of N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine?
The InChIKey is DXDONLBOUQVNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNOS/c25-20-10-11-23-21(17-20)24(16-19-8-4-5-9-22(19)27-23)28-15-14-26-13-12-18-6-2-1-3-7-18/h1-11,17,24,26H,12-16H2.
What are the key properties of N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine?
N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine has a molecular weight of 393.53 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine is sourced from PubChem (CID 12614458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).