(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide

C15H18FNO4S — CID 94486404

IUPAC(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(N[C@H]1CCCOc2ccc(F)cc21)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FNO4S/c16-11-3-4-14-12(8-11)13(2-1-6-21-14)17-15(18)10-5-7-22(19,20)9-10/h3-4,8,10,13H,1-2,5-7,9H2,(H,17,18)/t10-,13-/m0/s1
InChIKeyPCRJNJDAHFXVON-GWCFXTLKSA-N
MW327.38 g/mol
LogP1.59
Rot. Bonds2

About (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 94486404) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID94486404
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Name(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(N[C@H]1CCCOc2ccc(F)cc21)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FNO4S/c16-11-3-4-14-12(8-11)13(2-1-6-21-14)17-15(18)10-5-7-22(19,20)9-10/h3-4,8,10,13H,1-2,5-7,9H2,(H,17,18)/t10-,13-/m0/s1
InChIKeyPCRJNJDAHFXVON-GWCFXTLKSA-N
XLogP1.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide with MolForge

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
4-N-cyclopropyl-1-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-1,4-dicarboxamide
CID 94578869
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)cyclopentanecarboxamide
CID 110475821
2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
1-(5-chloro-2-pyridinyl)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-4-carboxamide
CID 94538673
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
CID 71887422
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 75405558
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide (CID 94486404) is (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide is O=C(N[C@H]1CCCOc2ccc(F)cc21)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is PCRJNJDAHFXVON-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H18FNO4S/c16-11-3-4-14-12(8-11)13(2-1-6-21-14)17-15(18)10-5-7-22(19,20)9-10/h3-4,8,10,13H,1-2,5-7,9H2,(H,17,18)/t10-,13-/m0/s1.
What are the key properties of (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 94486404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).