5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one

C22H19F2N7O2S — CID 167139019

IUPAC5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one
SMILESO=c1[nH]c2cc(C(O)NCCN3CC(F)(F)C3)cnc2c2nn3cc(-c4ccncc4)sc3c12
InChIInChI=1S/C22H19F2N7O2S/c23-22(24)10-30(11-22)6-5-26-19(32)13-7-14-17(27-8-13)18-16(20(33)28-14)21-31(29-18)9-15(34-21)12-1-3-25-4-2-12/h1-4,7-9,19,26,32H,5-6,10-11H2,(H,28,33)
InChIKeyFDXFNFXGUJPHTR-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.38
Rot. Bonds6

About 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one

5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one (PubChem CID 167139019) has the molecular formula C22H19F2N7O2S and a molecular weight of 483.50 g/mol. Its IUPAC name is 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one.

Molecular Properties

Compound Name5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one
PubChem CID167139019
Molecular FormulaC22H19F2N7O2S
Molecular Weight483.50 g/mol
Exact Mass483.13
IUPAC Name5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one
SMILESO=c1[nH]c2cc(C(O)NCCN3CC(F)(F)C3)cnc2c2nn3cc(-c4ccncc4)sc3c12
InChIInChI=1S/C22H19F2N7O2S/c23-22(24)10-30(11-22)6-5-26-19(32)13-7-14-17(27-8-13)18-16(20(33)28-14)21-31(29-18)9-15(34-21)12-1-3-25-4-2-12/h1-4,7-9,19,26,32H,5-6,10-11H2,(H,28,33)
InChIKeyFDXFNFXGUJPHTR-UHFFFAOYSA-N
XLogP2.38
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one?
The IUPAC name of 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one (CID 167139019) is 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one.
What is the SMILES notation for 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one?
The canonical SMILES for 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one is O=c1[nH]c2cc(C(O)NCCN3CC(F)(F)C3)cnc2c2nn3cc(-c4ccncc4)sc3c12.
What is the InChIKey of 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one?
The InChIKey is FDXFNFXGUJPHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2S/c23-22(24)10-30(11-22)6-5-26-19(32)13-7-14-17(27-8-13)18-16(20(33)28-14)21-31(29-18)9-15(34-21)12-1-3-25-4-2-12/h1-4,7-9,19,26,32H,5-6,10-11H2,(H,28,33).
What are the key properties of 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one?
5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one has a molecular weight of 483.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,3-difluoroazetidin-1-yl)ethylamino]-hydroxymethyl]-13-pyridin-4-yl-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one is sourced from PubChem (CID 167139019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).