(S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol

C18H22N2O2 — CID 42277346

IUPAC(S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol
SMILESCCCN1CCOc2ccc([C@H](O)c3cccnc3)cc2C1
InChIInChI=1S/C18H22N2O2/c1-2-8-20-9-10-22-17-6-5-14(11-16(17)13-20)18(21)15-4-3-7-19-12-15/h3-7,11-12,18,21H,2,8-10,13H2,1H3/t18-/m0/s1
InChIKeyMHEBKTJZAPMSHA-SFHVURJKSA-N
MW298.39 g/mol
LogP2.77
Rot. Bonds4

About (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol

(S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol (PubChem CID 42277346) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol
PubChem CID42277346
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol
SMILESCCCN1CCOc2ccc([C@H](O)c3cccnc3)cc2C1
InChIInChI=1S/C18H22N2O2/c1-2-8-20-9-10-22-17-6-5-14(11-16(17)13-20)18(21)15-4-3-7-19-12-15/h3-7,11-12,18,21H,2,8-10,13H2,1H3/t18-/m0/s1
InChIKeyMHEBKTJZAPMSHA-SFHVURJKSA-N
XLogP2.77
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol?
The IUPAC name of (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol (CID 42277346) is (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol.
What is the SMILES notation for (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol?
The canonical SMILES for (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol is CCCN1CCOc2ccc([C@H](O)c3cccnc3)cc2C1.
What is the InChIKey of (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol?
The InChIKey is MHEBKTJZAPMSHA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-8-20-9-10-22-17-6-5-14(11-16(17)13-20)18(21)15-4-3-7-19-12-15/h3-7,11-12,18,21H,2,8-10,13H2,1H3/t18-/m0/s1.
What are the key properties of (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol?
(S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol has a molecular weight of 298.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-pyridin-3-ylmethanol is sourced from PubChem (CID 42277346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).