[(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol

C17H23NO3 — CID 86787520

IUPAC[(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESCOc1ccc2c(c1)C(N[C@@H]1C=C[C@H](CO)C1)CCCO2
InChIInChI=1S/C17H23NO3/c1-20-14-6-7-17-15(10-14)16(3-2-8-21-17)18-13-5-4-12(9-13)11-19/h4-7,10,12-13,16,18-19H,2-3,8-9,11H2,1H3/t12-,13+,16?/m0/s1
InChIKeyROVLMPKQJZBOON-FTLRAWMYSA-N
MW289.38 g/mol
LogP2.44
Rot. Bonds4

About [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol (PubChem CID 86787520) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol
PubChem CID86787520
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol
SMILESCOc1ccc2c(c1)C(N[C@@H]1C=C[C@H](CO)C1)CCCO2
InChIInChI=1S/C17H23NO3/c1-20-14-6-7-17-15(10-14)16(3-2-8-21-17)18-13-5-4-12(9-13)11-19/h4-7,10,12-13,16,18-19H,2-3,8-9,11H2,1H3/t12-,13+,16?/m0/s1
InChIKeyROVLMPKQJZBOON-FTLRAWMYSA-N
XLogP2.44
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol (CID 86787520) is [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol is COc1ccc2c(c1)C(N[C@@H]1C=C[C@H](CO)C1)CCCO2.
What is the InChIKey of [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol?
The InChIKey is ROVLMPKQJZBOON-FTLRAWMYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-20-14-6-7-17-15(10-14)16(3-2-8-21-17)18-13-5-4-12(9-13)11-19/h4-7,10,12-13,16,18-19H,2-3,8-9,11H2,1H3/t12-,13+,16?/m0/s1.
What are the key properties of [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol has a molecular weight of 289.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 86787520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).