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

C17H25NO3 — CID 97063859

IUPAC[(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol
SMILESCOc1ccc2c(c1)[C@H](N[C@@H]1CCC[C@@H]1CO)CCCO2
InChIInChI=1S/C17H25NO3/c1-20-13-7-8-17-14(10-13)16(6-3-9-21-17)18-15-5-2-4-12(15)11-19/h7-8,10,12,15-16,18-19H,2-6,9,11H2,1H3/t12-,15-,16-/m1/s1
InChIKeyRKVQQUXVHMWKSB-DAXOMENPSA-N
MW291.39 g/mol
LogP2.66
Rot. Bonds4

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

[(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol (PubChem CID 97063859) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol
PubChem CID97063859
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol
SMILESCOc1ccc2c(c1)[C@H](N[C@@H]1CCC[C@@H]1CO)CCCO2
InChIInChI=1S/C17H25NO3/c1-20-13-7-8-17-14(10-13)16(6-3-9-21-17)18-15-5-2-4-12(15)11-19/h7-8,10,12,15-16,18-19H,2-6,9,11H2,1H3/t12-,15-,16-/m1/s1
InChIKeyRKVQQUXVHMWKSB-DAXOMENPSA-N
XLogP2.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol (CID 97063859) is [(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol is COc1ccc2c(c1)[C@H](N[C@@H]1CCC[C@@H]1CO)CCCO2.
What is the InChIKey of [(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol?
The InChIKey is RKVQQUXVHMWKSB-DAXOMENPSA-N. The full InChI is InChI=1S/C17H25NO3/c1-20-13-7-8-17-14(10-13)16(6-3-9-21-17)18-15-5-2-4-12(15)11-19/h7-8,10,12,15-16,18-19H,2-6,9,11H2,1H3/t12-,15-,16-/m1/s1.
What are the key properties of [(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol?
[(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol has a molecular weight of 291.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 97063859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).