(1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol

C23H30ClNO4 — CID 42372815

IUPAC(1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
SMILESCOc1cc(Cl)c(CN2CCOc3ccc([C@H](O)CC(C)C)cc3C2)cc1OC
InChIInChI=1S/C23H30ClNO4/c1-15(2)9-20(26)16-5-6-21-18(10-16)14-25(7-8-29-21)13-17-11-22(27-3)23(28-4)12-19(17)24/h5-6,10-12,15,20,26H,7-9,13-14H2,1-4H3/t20-/m1/s1
InChIKeyREIMARVMXIKERZ-HXUWFJFHSA-N
MW419.95 g/mol
LogP4.83
Rot. Bonds7

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

(1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol (PubChem CID 42372815) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is (1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
PubChem CID42372815
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Name(1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
SMILESCOc1cc(Cl)c(CN2CCOc3ccc([C@H](O)CC(C)C)cc3C2)cc1OC
InChIInChI=1S/C23H30ClNO4/c1-15(2)9-20(26)16-5-6-21-18(10-16)14-25(7-8-29-21)13-17-11-22(27-3)23(28-4)12-19(17)24/h5-6,10-12,15,20,26H,7-9,13-14H2,1-4H3/t20-/m1/s1
InChIKeyREIMARVMXIKERZ-HXUWFJFHSA-N
XLogP4.83
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
The IUPAC name of (1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol (CID 42372815) is (1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol.
What is the SMILES notation for (1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
The canonical SMILES for (1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol is COc1cc(Cl)c(CN2CCOc3ccc([C@H](O)CC(C)C)cc3C2)cc1OC.
What is the InChIKey of (1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
The InChIKey is REIMARVMXIKERZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30ClNO4/c1-15(2)9-20(26)16-5-6-21-18(10-16)14-25(7-8-29-21)13-17-11-22(27-3)23(28-4)12-19(17)24/h5-6,10-12,15,20,26H,7-9,13-14H2,1-4H3/t20-/m1/s1.
What are the key properties of (1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol?
(1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol has a molecular weight of 419.95 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 42372815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).