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

C14H15ClN2O3 — CID 63975992

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H15ClN2O3/c1-17-4-3-16-14(17)12(18)9-7-10(15)13-11(8-9)19-5-2-6-20-13/h3-4,7-8,12,18H,2,5-6H2,1H3
InChIKeyDRMNEWPMAYXVIU-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.32
Rot. Bonds2

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

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol (PubChem CID 63975992) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol
PubChem CID63975992
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H15ClN2O3/c1-17-4-3-16-14(17)12(18)9-7-10(15)13-11(8-9)19-5-2-6-20-13/h3-4,7-8,12,18H,2,5-6H2,1H3
InChIKeyDRMNEWPMAYXVIU-UHFFFAOYSA-N
XLogP2.32
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol (CID 63975992) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol is Cn1ccnc1C(O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol?
The InChIKey is DRMNEWPMAYXVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-17-4-3-16-14(17)12(18)9-7-10(15)13-11(8-9)19-5-2-6-20-13/h3-4,7-8,12,18H,2,5-6H2,1H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol has a molecular weight of 294.74 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 63975992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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