4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol

C18H19NO3 — CID 167940643

IUPAC4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol
SMILESOc1ccc2c(c1)CN(C1Cc3ccccc3[C@@H]1O)CCO2
InChIInChI=1S/C18H19NO3/c20-14-5-6-17-13(9-14)11-19(7-8-22-17)16-10-12-3-1-2-4-15(12)18(16)21/h1-6,9,16,18,20-21H,7-8,10-11H2/t16?,18-/m0/s1
InChIKeyPDNQKHDIVLADSE-DAFXYXGESA-N
MW297.35 g/mol
LogP2.24
Rot. Bonds1

About 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol

4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol (PubChem CID 167940643) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol
PubChem CID167940643
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol
SMILESOc1ccc2c(c1)CN(C1Cc3ccccc3[C@@H]1O)CCO2
InChIInChI=1S/C18H19NO3/c20-14-5-6-17-13(9-14)11-19(7-8-22-17)16-10-12-3-1-2-4-15(12)18(16)21/h1-6,9,16,18,20-21H,7-8,10-11H2/t16?,18-/m0/s1
InChIKeyPDNQKHDIVLADSE-DAFXYXGESA-N
XLogP2.24
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol with MolForge

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Related Compounds

(2S)-2-morpholin-4-yl-2,3-dihydro-1H-inden-1-ol
CID 58393444
2-(4,4-dimethylpiperidin-1-yl)-2,3-dihydro-1H-inden-1-ol
CID 62930073
(1R,2S)-2-[(2R)-2-thiophen-2-ylmorpholin-4-yl]-2,3-dihydro-1H-inden-1-ol
CID 124882449
4-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
CID 124881650
2-(3-ethyl-4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-ol
CID 63634001
2-(3,4-dimethylpiperazin-1-yl)-2,3-dihydro-1H-inden-1-ol
CID 63636093
4-[(1S,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]morpholine
CID 129392431
(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-5-methyl-2,3-dihydro-1H-inden-1-ol
CID 10861457
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopentane-1-carboxylic acid
CID 55160402
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 104929654
4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol
CID 146140643
4-(4-methylsulfanylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 82759691

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol?
The IUPAC name of 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol (CID 167940643) is 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol?
The canonical SMILES for 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol is Oc1ccc2c(c1)CN(C1Cc3ccccc3[C@@H]1O)CCO2.
What is the InChIKey of 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol?
The InChIKey is PDNQKHDIVLADSE-DAFXYXGESA-N. The full InChI is InChI=1S/C18H19NO3/c20-14-5-6-17-13(9-14)11-19(7-8-22-17)16-10-12-3-1-2-4-15(12)18(16)21/h1-6,9,16,18,20-21H,7-8,10-11H2/t16?,18-/m0/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol?
4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol has a molecular weight of 297.35 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-ol is sourced from PubChem (CID 167940643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).