N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

C18H24N4O2 — CID 138010022

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCCn1nc(C)c(CNC(=O)C2NCCOc3ccccc32)c1C
InChIInChI=1S/C18H24N4O2/c1-4-22-13(3)15(12(2)21-22)11-20-18(23)17-14-7-5-6-8-16(14)24-10-9-19-17/h5-8,17,19H,4,9-11H2,1-3H3,(H,20,23)
InChIKeyXUNMJRSMNCGUFA-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.86
Rot. Bonds4

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (PubChem CID 138010022) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
PubChem CID138010022
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCCn1nc(C)c(CNC(=O)C2NCCOc3ccccc32)c1C
InChIInChI=1S/C18H24N4O2/c1-4-22-13(3)15(12(2)21-22)11-20-18(23)17-14-7-5-6-8-16(14)24-10-9-19-17/h5-8,17,19H,4,9-11H2,1-3H3,(H,20,23)
InChIKeyXUNMJRSMNCGUFA-UHFFFAOYSA-N
XLogP1.86
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014959
N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138011518
(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95172963
(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 97324893
(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 97033005
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 4305269
(2R,3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
CID 163336063
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014830
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-methylphenyl)urea
CID 20964116
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]morpholine-2-carboxamide;hydrochloride
CID 119694438
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]morpholine-3-carboxamide
CID 119691735
(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163337313

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (CID 138010022) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is CCn1nc(C)c(CNC(=O)C2NCCOc3ccccc32)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The InChIKey is XUNMJRSMNCGUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-4-22-13(3)15(12(2)21-22)11-20-18(23)17-14-7-5-6-8-16(14)24-10-9-19-17/h5-8,17,19H,4,9-11H2,1-3H3,(H,20,23).
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 138010022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).