[1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol

C25H33ClN2O4 — CID 45165882

IUPAC[1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol
SMILESCOc1cc(Cl)c(CN2CCOc3ccc(CN4CCCCC4CO)cc3C2)cc1OC
InChIInChI=1S/C25H33ClN2O4/c1-30-24-12-19(22(26)13-25(24)31-2)15-27-9-10-32-23-7-6-18(11-20(23)16-27)14-28-8-4-3-5-21(28)17-29/h6-7,11-13,21,29H,3-5,8-10,14-17H2,1-2H3
InChIKeyRYNRQPNECUOBDH-UHFFFAOYSA-N
MW461.00 g/mol
LogP4.10
Rot. Bonds7

About [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol

[1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol (PubChem CID 45165882) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol
PubChem CID45165882
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name[1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol
SMILESCOc1cc(Cl)c(CN2CCOc3ccc(CN4CCCCC4CO)cc3C2)cc1OC
InChIInChI=1S/C25H33ClN2O4/c1-30-24-12-19(22(26)13-25(24)31-2)15-27-9-10-32-23-7-6-18(11-20(23)16-27)14-28-8-4-3-5-21(28)17-29/h6-7,11-13,21,29H,3-5,8-10,14-17H2,1-2H3
InChIKeyRYNRQPNECUOBDH-UHFFFAOYSA-N
XLogP4.10
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol?
The IUPAC name of [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol (CID 45165882) is [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol is COc1cc(Cl)c(CN2CCOc3ccc(CN4CCCCC4CO)cc3C2)cc1OC.
What is the InChIKey of [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol?
The InChIKey is RYNRQPNECUOBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-30-24-12-19(22(26)13-25(24)31-2)15-27-9-10-32-23-7-6-18(11-20(23)16-27)14-28-8-4-3-5-21(28)17-29/h6-7,11-13,21,29H,3-5,8-10,14-17H2,1-2H3.
What are the key properties of [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol?
[1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol has a molecular weight of 461.00 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-2-yl]methanol is sourced from PubChem (CID 45165882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).