4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]

C18H23N3O2 — CID 167949522

IUPAC4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]
SMILESCc1cc(CN2Cc3ccccc3OC3(CCOCC3)C2)n[nH]1
InChIInChI=1S/C18H23N3O2/c1-14-10-16(20-19-14)12-21-11-15-4-2-3-5-17(15)23-18(13-21)6-8-22-9-7-18/h2-5,10H,6-9,11-13H2,1H3,(H,19,20)
InChIKeyUFCOUPWKFOYWDD-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.66
Rot. Bonds2

About 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]

4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane] (PubChem CID 167949522) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane].

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]
PubChem CID167949522
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]
SMILESCc1cc(CN2Cc3ccccc3OC3(CCOCC3)C2)n[nH]1
InChIInChI=1S/C18H23N3O2/c1-14-10-16(20-19-14)12-21-11-15-4-2-3-5-17(15)23-18(13-21)6-8-22-9-7-18/h2-5,10H,6-9,11-13H2,1H3,(H,19,20)
InChIKeyUFCOUPWKFOYWDD-UHFFFAOYSA-N
XLogP2.66
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane] with MolForge

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Related Compounds

1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965684
4-(1H-imidazol-5-ylmethyl)-N-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
CID 92610258
1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965675
N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92561643
2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110213702
5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 126990232
(2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one
CID 95797003
N-propan-2-yl-2-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylmethyl)pyrrolidine-1-carboxamide
CID 110213834
ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 142930412
N-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
CID 92595801
N-(1-oxo-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-2-yl)benzenesulfonamide
CID 110213797
N-methyl-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-amine
CID 110241837

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane] (CID 167949522) is 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane].
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane] is Cc1cc(CN2Cc3ccccc3OC3(CCOCC3)C2)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]?
The InChIKey is UFCOUPWKFOYWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-10-16(20-19-14)12-21-11-15-4-2-3-5-17(15)23-18(13-21)6-8-22-9-7-18/h2-5,10H,6-9,11-13H2,1H3,(H,19,20).
What are the key properties of 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]?
4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane] has a molecular weight of 313.40 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-3-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane] is sourced from PubChem (CID 167949522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).