3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol

C17H22FNOS — CID 107458679

IUPAC3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1(C)CCN(Cc2ccc(F)cc2C#CCO)CCS1
InChIInChI=1S/C17H22FNOS/c1-17(2)7-8-19(9-11-21-17)13-15-5-6-16(18)12-14(15)4-3-10-20/h5-6,12,20H,7-11,13H2,1-2H3
InChIKeyDQKYRPPNNFUUKN-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.89
Rot. Bonds2

About 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol

3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 107458679) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID107458679
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC Name3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1(C)CCN(Cc2ccc(F)cc2C#CCO)CCS1
InChIInChI=1S/C17H22FNOS/c1-17(2)7-8-19(9-11-21-17)13-15-5-6-16(18)12-14(15)4-3-10-20/h5-6,12,20H,7-11,13H2,1-2H3
InChIKeyDQKYRPPNNFUUKN-UHFFFAOYSA-N
XLogP2.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 107458679) is 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol is CC1(C)CCN(Cc2ccc(F)cc2C#CCO)CCS1.
What is the InChIKey of 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is DQKYRPPNNFUUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNOS/c1-17(2)7-8-19(9-11-21-17)13-15-5-6-16(18)12-14(15)4-3-10-20/h5-6,12,20H,7-11,13H2,1-2H3.
What are the key properties of 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 307.43 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 107458679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).