7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H22ClN3O2 — CID 56758410

IUPAC7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCn1cc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cn1
InChIInChI=1S/C21H22ClN3O2/c1-2-25-13-15(11-23-25)12-24-6-7-27-21-18(14-24)8-17(10-20(21)26)16-4-3-5-19(22)9-16/h3-5,8-11,13,26H,2,6-7,12,14H2,1H3
InChIKeyQASPNPRXFBKVRN-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.32
Rot. Bonds4

About 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56758410) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56758410
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCn1cc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cn1
InChIInChI=1S/C21H22ClN3O2/c1-2-25-13-15(11-23-25)12-24-6-7-27-21-18(14-24)8-17(10-20(21)26)16-4-3-5-19(22)9-16/h3-5,8-11,13,26H,2,6-7,12,14H2,1H3
InChIKeyQASPNPRXFBKVRN-UHFFFAOYSA-N
XLogP4.32
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Related Compounds

7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26404930
N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 26277902
7-(3-chlorophenyl)-4-(2-morpholin-4-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740353
7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56743545
7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56750336
4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42172190
4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26344351
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate
CID 56751525
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxybutan-1-one
CID 56744908
propan-2-yl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 56753593
4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480249

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56758410) is 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is CCn1cc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cn1.
What is the InChIKey of 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is QASPNPRXFBKVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-2-25-13-15(11-23-25)12-24-6-7-27-21-18(14-24)8-17(10-20(21)26)16-4-3-5-19(22)9-16/h3-5,8-11,13,26H,2,6-7,12,14H2,1H3.
What are the key properties of 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 383.88 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56758410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).