4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

C29H30F2N2O2S — CID 134521154

IUPAC4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESCc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)c(F)n1
InChIInChI=1S/C29H30F2N2O2S/c1-19-3-9-25(29(31)32-19)24-12-16-36-27-17-21(34)6-10-26(27)28(24)20-4-7-22(8-5-20)35-23-11-15-33(18-23)14-2-13-30/h3-10,17,23,34H,2,11-16,18H2,1H3/t23-/m0/s1
InChIKeyHZXRUHBIOUVSPO-QHCPKHFHSA-N
MW508.63 g/mol
LogP6.50
Rot. Bonds7

About 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134521154) has the molecular formula C29H30F2N2O2S and a molecular weight of 508.63 g/mol. Its IUPAC name is 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID134521154
Molecular FormulaC29H30F2N2O2S
Molecular Weight508.63 g/mol
Exact Mass508.20
IUPAC Name4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILESCc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)c(F)n1
InChIInChI=1S/C29H30F2N2O2S/c1-19-3-9-25(29(31)32-19)24-12-16-36-27-17-21(34)6-10-26(27)28(24)20-4-7-22(8-5-20)35-23-11-15-33(18-23)14-2-13-30/h3-10,17,23,34H,2,11-16,18H2,1H3/t23-/m0/s1
InChIKeyHZXRUHBIOUVSPO-QHCPKHFHSA-N
XLogP6.50
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 134521154) is 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.
What is the SMILES notation for 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is Cc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SCC2)c(F)n1.
What is the InChIKey of 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is HZXRUHBIOUVSPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30F2N2O2S/c1-19-3-9-25(29(31)32-19)24-12-16-36-27-17-21(34)6-10-26(27)28(24)20-4-7-22(8-5-20)35-23-11-15-33(18-23)14-2-13-30/h3-10,17,23,34H,2,11-16,18H2,1H3/t23-/m0/s1.
What are the key properties of 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?
4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 508.63 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134521154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).