(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol

C16H16ClNO3 — CID 63893331

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol
SMILESCc1ccc(C(O)c2cc(Cl)c3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H16ClNO3/c1-10-3-4-11(9-18-10)15(19)12-7-13(17)16-14(8-12)20-5-2-6-21-16/h3-4,7-9,15,19H,2,5-6H2,1H3
InChIKeyQGUUWCADQAHJRH-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.29
Rot. Bonds2

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol (PubChem CID 63893331) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol
PubChem CID63893331
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol
SMILESCc1ccc(C(O)c2cc(Cl)c3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H16ClNO3/c1-10-3-4-11(9-18-10)15(19)12-7-13(17)16-14(8-12)20-5-2-6-21-16/h3-4,7-9,15,19H,2,5-6H2,1H3
InChIKeyQGUUWCADQAHJRH-UHFFFAOYSA-N
XLogP3.29
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol with MolForge

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Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol
CID 65099963
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol
CID 63975992
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanol
CID 63894855
(4-bromo-3-chlorophenyl)-(6-methyl-3-pyridinyl)methanol
CID 115796759
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
(7-chloro-1,3-benzodioxol-5-yl)-pyridin-3-ylmethanol
CID 63894459
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
CID 63895621
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 56813357

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol (CID 63893331) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol is Cc1ccc(C(O)c2cc(Cl)c3c(c2)OCCCO3)cn1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol?
The InChIKey is QGUUWCADQAHJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-10-3-4-11(9-18-10)15(19)12-7-13(17)16-14(8-12)20-5-2-6-21-16/h3-4,7-9,15,19H,2,5-6H2,1H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol has a molecular weight of 305.76 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridinyl)methanol is sourced from PubChem (CID 63893331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).