5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one

C15H14ClNO3 — CID 18650410

IUPAC5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one
SMILESO=c1ccc(Cl)cn1[C@H]1c2ccccc2OCC[C@@H]1O
InChIInChI=1S/C15H14ClNO3/c16-10-5-6-14(19)17(9-10)15-11-3-1-2-4-13(11)20-8-7-12(15)18/h1-6,9,12,15,18H,7-8H2/t12-,15-/m0/s1
InChIKeyHDWCIOPDASJEAQ-WFASDCNBSA-N
MW291.73 g/mol
LogP2.23
Rot. Bonds1

About 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one

5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one (PubChem CID 18650410) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one.

Molecular Properties

Compound Name5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one
PubChem CID18650410
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one
SMILESO=c1ccc(Cl)cn1[C@H]1c2ccccc2OCC[C@@H]1O
InChIInChI=1S/C15H14ClNO3/c16-10-5-6-14(19)17(9-10)15-11-3-1-2-4-13(11)20-8-7-12(15)18/h1-6,9,12,15,18H,7-8H2/t12-,15-/m0/s1
InChIKeyHDWCIOPDASJEAQ-WFASDCNBSA-N
XLogP2.23
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one?
The IUPAC name of 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one (CID 18650410) is 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one.
What is the SMILES notation for 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one?
The canonical SMILES for 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one is O=c1ccc(Cl)cn1[C@H]1c2ccccc2OCC[C@@H]1O.
What is the InChIKey of 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one?
The InChIKey is HDWCIOPDASJEAQ-WFASDCNBSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-10-5-6-14(19)17(9-10)15-11-3-1-2-4-13(11)20-8-7-12(15)18/h1-6,9,12,15,18H,7-8H2/t12-,15-/m0/s1.
What are the key properties of 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one?
5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one has a molecular weight of 291.73 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4S,5S)-4-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-2-one is sourced from PubChem (CID 18650410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).