[(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol

C19H22ClNO2 — CID 139477136

IUPAC[(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol
SMILESCCCc1cc(Cl)ccc1[C@H]1CNc2cc(CO)ccc2OC1
InChIInChI=1S/C19H22ClNO2/c1-2-3-14-9-16(20)5-6-17(14)15-10-21-18-8-13(11-22)4-7-19(18)23-12-15/h4-9,15,21-22H,2-3,10-12H2,1H3/t15-/m0/s1
InChIKeyFYKWVWHJTJASDY-HNNXBMFYSA-N
MW331.84 g/mol
LogP4.37
Rot. Bonds4

About [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol

[(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol (PubChem CID 139477136) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol
PubChem CID139477136
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name[(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol
SMILESCCCc1cc(Cl)ccc1[C@H]1CNc2cc(CO)ccc2OC1
InChIInChI=1S/C19H22ClNO2/c1-2-3-14-9-16(20)5-6-17(14)15-10-21-18-8-13(11-22)4-7-19(18)23-12-15/h4-9,15,21-22H,2-3,10-12H2,1H3/t15-/m0/s1
InChIKeyFYKWVWHJTJASDY-HNNXBMFYSA-N
XLogP4.37
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol?
The IUPAC name of [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol (CID 139477136) is [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol.
What is the SMILES notation for [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol?
The canonical SMILES for [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol is CCCc1cc(Cl)ccc1[C@H]1CNc2cc(CO)ccc2OC1.
What is the InChIKey of [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol?
The InChIKey is FYKWVWHJTJASDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-2-3-14-9-16(20)5-6-17(14)15-10-21-18-8-13(11-22)4-7-19(18)23-12-15/h4-9,15,21-22H,2-3,10-12H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol?
[(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol has a molecular weight of 331.84 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-chloro-2-propylphenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 139477136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).