N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide

C18H18ClF2N3O2 — CID 163367667

IUPACN-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(NC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2)C1CC(F)(F)C1
InChIInChI=1S/C18H18ClF2N3O2/c19-11-1-2-14-13(3-11)23-16(26-14)24-8-17(9-24)6-12(7-17)22-15(25)10-4-18(20,21)5-10/h1-3,10,12H,4-9H2,(H,22,25)
InChIKeyPBAMWOBYYIYCMT-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.61
Rot. Bonds3

About N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide

N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 163367667) has the molecular formula C18H18ClF2N3O2 and a molecular weight of 381.81 g/mol. Its IUPAC name is N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID163367667
Molecular FormulaC18H18ClF2N3O2
Molecular Weight381.81 g/mol
Exact Mass381.11
IUPAC NameN-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(NC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2)C1CC(F)(F)C1
InChIInChI=1S/C18H18ClF2N3O2/c19-11-1-2-14-13(3-11)23-16(26-14)24-8-17(9-24)6-12(7-17)22-15(25)10-4-18(20,21)5-10/h1-3,10,12H,4-9H2,(H,22,25)
InChIKeyPBAMWOBYYIYCMT-UHFFFAOYSA-N
XLogP3.61
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide (CID 163367667) is N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide is O=C(NC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2)C1CC(F)(F)C1.
What is the InChIKey of N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is PBAMWOBYYIYCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O2/c19-11-1-2-14-13(3-11)23-16(26-14)24-8-17(9-24)6-12(7-17)22-15(25)10-4-18(20,21)5-10/h1-3,10,12H,4-9H2,(H,22,25).
What are the key properties of N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide?
N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 381.81 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 163367667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).