N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine

C22H21F2N5O — CID 178157004

IUPACN-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine
SMILESFC1(F)CC(NC2CN(c3ccc(-n4cc5c(n4)-c4cccnc4OC5)cc3)C2)C1
InChIInChI=1S/C22H21F2N5O/c23-22(24)8-15(9-22)26-16-11-28(12-16)17-3-5-18(6-4-17)29-10-14-13-30-21-19(20(14)27-29)2-1-7-25-21/h1-7,10,15-16,26H,8-9,11-13H2
InChIKeyHJHHLVXYUIXFSQ-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.40
Rot. Bonds4

About N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine

N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine (PubChem CID 178157004) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine
PubChem CID178157004
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC NameN-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine
SMILESFC1(F)CC(NC2CN(c3ccc(-n4cc5c(n4)-c4cccnc4OC5)cc3)C2)C1
InChIInChI=1S/C22H21F2N5O/c23-22(24)8-15(9-22)26-16-11-28(12-16)17-3-5-18(6-4-17)29-10-14-13-30-21-19(20(14)27-29)2-1-7-25-21/h1-7,10,15-16,26H,8-9,11-13H2
InChIKeyHJHHLVXYUIXFSQ-UHFFFAOYSA-N
XLogP3.40
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine?
The IUPAC name of N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine (CID 178157004) is N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine is FC1(F)CC(NC2CN(c3ccc(-n4cc5c(n4)-c4cccnc4OC5)cc3)C2)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine?
The InChIKey is HJHHLVXYUIXFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c23-22(24)8-15(9-22)26-16-11-28(12-16)17-3-5-18(6-4-17)29-10-14-13-30-21-19(20(14)27-29)2-1-7-25-21/h1-7,10,15-16,26H,8-9,11-13H2.
What are the key properties of N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine?
N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine has a molecular weight of 409.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine is sourced from PubChem (CID 178157004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).