4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

C30H31F2NO3S — CID 134521200

IUPAC4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESOc1ccc2c(c1)SCCC(c1ccc(OCF)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H31F2NO3S/c31-14-1-15-33-16-12-26(19-33)36-25-9-4-22(5-10-25)30-27(21-2-7-24(8-3-21)35-20-32)13-17-37-29-18-23(34)6-11-28(29)30/h2-11,18,26,34H,1,12-17,19-20H2/t26-/m0/s1
InChIKeyKJFBMRCCRCWWHH-SANMLTNESA-N
MW523.65 g/mol
LogP6.97
Rot. Bonds9

About 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134521200) has the molecular formula C30H31F2NO3S and a molecular weight of 523.65 g/mol. Its IUPAC name is 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID134521200
Molecular FormulaC30H31F2NO3S
Molecular Weight523.65 g/mol
Exact Mass523.20
IUPAC Name4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESOc1ccc2c(c1)SCCC(c1ccc(OCF)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H31F2NO3S/c31-14-1-15-33-16-12-26(19-33)36-25-9-4-22(5-10-25)30-27(21-2-7-24(8-3-21)35-20-32)13-17-37-29-18-23(34)6-11-28(29)30/h2-11,18,26,34H,1,12-17,19-20H2/t26-/m0/s1
InChIKeyKJFBMRCCRCWWHH-SANMLTNESA-N
XLogP6.97
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 134521200) is 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.
What is the SMILES notation for 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is Oc1ccc2c(c1)SCCC(c1ccc(OCF)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is KJFBMRCCRCWWHH-SANMLTNESA-N. The full InChI is InChI=1S/C30H31F2NO3S/c31-14-1-15-33-16-12-26(19-33)36-25-9-4-22(5-10-25)30-27(21-2-7-24(8-3-21)35-20-32)13-17-37-29-18-23(34)6-11-28(29)30/h2-11,18,26,34H,1,12-17,19-20H2/t26-/m0/s1.
What are the key properties of 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 523.65 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(fluoromethoxy)phenyl]-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134521200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).