(2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide

C18H22FNO3 — CID 125139482

IUPAC(2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide
SMILESC=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCCOc2c(F)cccc21
InChIInChI=1S/C18H22FNO3/c1-11(2)16-13(8-10-23-16)18(21)20-15-7-4-9-22-17-12(15)5-3-6-14(17)19/h3,5-6,13,15-16H,1,4,7-10H2,2H3,(H,20,21)/t13-,15+,16-/m1/s1
InChIKeyXQZCVIKJADNVGV-VNQPRFMTSA-N
MW319.38 g/mol
LogP3.14
Rot. Bonds3

About (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide

(2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide (PubChem CID 125139482) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide
PubChem CID125139482
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name(2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide
SMILESC=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCCOc2c(F)cccc21
InChIInChI=1S/C18H22FNO3/c1-11(2)16-13(8-10-23-16)18(21)20-15-7-4-9-22-17-12(15)5-3-6-14(17)19/h3,5-6,13,15-16H,1,4,7-10H2,2H3,(H,20,21)/t13-,15+,16-/m1/s1
InChIKeyXQZCVIKJADNVGV-VNQPRFMTSA-N
XLogP3.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide
CID 125139481
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120994186
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110013234
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide
CID 120994184
2-[2-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]benzoic acid
CID 120552754

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide?
The IUPAC name of (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide (CID 125139482) is (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide is C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCCOc2c(F)cccc21.
What is the InChIKey of (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide?
The InChIKey is XQZCVIKJADNVGV-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-11(2)16-13(8-10-23-16)18(21)20-15-7-4-9-22-17-12(15)5-3-6-14(17)19/h3,5-6,13,15-16H,1,4,7-10H2,2H3,(H,20,21)/t13-,15+,16-/m1/s1.
What are the key properties of (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide?
(2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(5S)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-prop-1-en-2-yloxolane-3-carboxamide is sourced from PubChem (CID 125139482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).