N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

C19H33N5O2 — CID 118766889

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C19H33N5O2/c1-19(2,3)16-12-17(22(4)21-16)20-18(25)24-10-7-11-26-15(14-24)13-23-8-5-6-9-23/h12,15H,5-11,13-14H2,1-4H3,(H,20,25)
InChIKeyMLNDGFMRYCUFDR-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.44
Rot. Bonds3

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 118766889) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID118766889
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C19H33N5O2/c1-19(2,3)16-12-17(22(4)21-16)20-18(25)24-10-7-11-26-15(14-24)13-23-8-5-6-9-23/h12,15H,5-11,13-14H2,1-4H3,(H,20,25)
InChIKeyMLNDGFMRYCUFDR-UHFFFAOYSA-N
XLogP2.44
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 118766889) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCOC(CN2CCCC2)C1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is MLNDGFMRYCUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-19(2,3)16-12-17(22(4)21-16)20-18(25)24-10-7-11-26-15(14-24)13-23-8-5-6-9-23/h12,15H,5-11,13-14H2,1-4H3,(H,20,25).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 363.51 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 118766889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).