N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

C19H24ClFN4O2 — CID 169215853

IUPACN-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C2CC1CN(Cc1nc3c(Cl)cc(F)cc3o1)C2
InChIInChI=1S/C19H24ClFN4O2/c1-19(2,3)23-16(26)9-25-12-6-13(25)8-24(7-12)10-17-22-18-14(20)4-11(21)5-15(18)27-17/h4-5,12-13H,6-10H2,1-3H3,(H,23,26)
InChIKeyWJSZTLSTTLNEJE-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.79
Rot. Bonds4

About N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (PubChem CID 169215853) has the molecular formula C19H24ClFN4O2 and a molecular weight of 394.88 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
PubChem CID169215853
Molecular FormulaC19H24ClFN4O2
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC NameN-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C2CC1CN(Cc1nc3c(Cl)cc(F)cc3o1)C2
InChIInChI=1S/C19H24ClFN4O2/c1-19(2,3)23-16(26)9-25-12-6-13(25)8-24(7-12)10-17-22-18-14(20)4-11(21)5-15(18)27-17/h4-5,12-13H,6-10H2,1-3H3,(H,23,26)
InChIKeyWJSZTLSTTLNEJE-UHFFFAOYSA-N
XLogP2.79
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (CID 169215853) is N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is CC(C)(C)NC(=O)CN1C2CC1CN(Cc1nc3c(Cl)cc(F)cc3o1)C2.
What is the InChIKey of N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The InChIKey is WJSZTLSTTLNEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O2/c1-19(2,3)23-16(26)9-25-12-6-13(25)8-24(7-12)10-17-22-18-14(20)4-11(21)5-15(18)27-17/h4-5,12-13H,6-10H2,1-3H3,(H,23,26).
What are the key properties of N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide has a molecular weight of 394.88 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is sourced from PubChem (CID 169215853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).