4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine

C29H33F3N2OS — CID 142351202

IUPAC4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine
SMILESC/C(F)=C(\C=C/CF)C1=C(c2ccc(OC3CCN(CCCF)C3)cc2)c2ccc(N)cc2SCC1
InChIInChI=1S/C29H33F3N2OS/c1-20(32)25(4-2-13-30)26-12-17-36-28-18-22(33)7-10-27(28)29(26)21-5-8-23(9-6-21)35-24-11-16-34(19-24)15-3-14-31/h2,4-10,18,24H,3,11-17,19,33H2,1H3/b4-2-,25-20-
InChIKeyDEVXCPXLFJIJPG-PFFKXTDHSA-N
MW514.66 g/mol
LogP7.15
Rot. Bonds9

About 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine

4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine (PubChem CID 142351202) has the molecular formula C29H33F3N2OS and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine.

Molecular Properties

Compound Name4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine
PubChem CID142351202
Molecular FormulaC29H33F3N2OS
Molecular Weight514.66 g/mol
Exact Mass514.23
IUPAC Name4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine
SMILESC/C(F)=C(\C=C/CF)C1=C(c2ccc(OC3CCN(CCCF)C3)cc2)c2ccc(N)cc2SCC1
InChIInChI=1S/C29H33F3N2OS/c1-20(32)25(4-2-13-30)26-12-17-36-28-18-22(33)7-10-27(28)29(26)21-5-8-23(9-6-21)35-24-11-16-34(19-24)15-3-14-31/h2,4-10,18,24H,3,11-17,19,33H2,1H3/b4-2-,25-20-
InChIKeyDEVXCPXLFJIJPG-PFFKXTDHSA-N
XLogP7.15
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine?
The IUPAC name of 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine (CID 142351202) is 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine.
What is the SMILES notation for 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine?
The canonical SMILES for 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine is C/C(F)=C(\C=C/CF)C1=C(c2ccc(OC3CCN(CCCF)C3)cc2)c2ccc(N)cc2SCC1.
What is the InChIKey of 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine?
The InChIKey is DEVXCPXLFJIJPG-PFFKXTDHSA-N. The full InChI is InChI=1S/C29H33F3N2OS/c1-20(32)25(4-2-13-30)26-12-17-36-28-18-22(33)7-10-27(28)29(26)21-5-8-23(9-6-21)35-24-11-16-34(19-24)15-3-14-31/h2,4-10,18,24H,3,11-17,19,33H2,1H3/b4-2-,25-20-.
What are the key properties of 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine?
4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine has a molecular weight of 514.66 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4Z)-2,6-difluorohexa-2,4-dien-3-yl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-amine is sourced from PubChem (CID 142351202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).