N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide

C25H29FN4O2 — CID 45243048

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)CN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C25H29FN4O2/c1-17-20(18(2)28-27-17)12-13-29(3)25(31)16-30-14-19-8-4-7-11-23(19)32-24(15-30)21-9-5-6-10-22(21)26/h4-11,24H,12-16H2,1-3H3,(H,27,28)
InChIKeyLYKBQNNDSMPGKW-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.80
Rot. Bonds6

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide (PubChem CID 45243048) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
PubChem CID45243048
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)CN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C25H29FN4O2/c1-17-20(18(2)28-27-17)12-13-29(3)25(31)16-30-14-19-8-4-7-11-23(19)32-24(15-30)21-9-5-6-10-22(21)26/h4-11,24H,12-16H2,1-3H3,(H,27,28)
InChIKeyLYKBQNNDSMPGKW-UHFFFAOYSA-N
XLogP3.80
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide (CID 45243048) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide is Cc1n[nH]c(C)c1CCN(C)C(=O)CN1Cc2ccccc2OC(c2ccccc2F)C1.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide?
The InChIKey is LYKBQNNDSMPGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-17-20(18(2)28-27-17)12-13-29(3)25(31)16-30-14-19-8-4-7-11-23(19)32-24(15-30)21-9-5-6-10-22(21)26/h4-11,24H,12-16H2,1-3H3,(H,27,28).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide has a molecular weight of 436.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide is sourced from PubChem (CID 45243048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).