(7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C21H21F2N7O2 — CID 146396329

IUPAC(7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2ncc(N3CC(F)(F)C3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C21H21F2N7O2/c1-13-4-3-7-32-20-15(8-14(9-24-20)29-10-21(22,23)11-29)19(31)27-17-6-2-5-16(26-17)18-28-25-12-30(13)18/h2,5-6,8-9,12-13H,3-4,7,10-11H2,1H3,(H,26,27,31)/t13-/m0/s1
InChIKeyVIYMCQULPIGHDZ-ZDUSSCGKSA-N
MW441.44 g/mol
LogP3.18
Rot. Bonds1

About (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 146396329) has the molecular formula C21H21F2N7O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID146396329
Molecular FormulaC21H21F2N7O2
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name(7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@H]1CCCOc2ncc(N3CC(F)(F)C3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C21H21F2N7O2/c1-13-4-3-7-32-20-15(8-14(9-24-20)29-10-21(22,23)11-29)19(31)27-17-6-2-5-16(26-17)18-28-25-12-30(13)18/h2,5-6,8-9,12-13H,3-4,7,10-11H2,1H3,(H,26,27,31)/t13-/m0/s1
InChIKeyVIYMCQULPIGHDZ-ZDUSSCGKSA-N
XLogP3.18
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 146396329) is (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is C[C@H]1CCCOc2ncc(N3CC(F)(F)C3)cc2C(=O)Nc2cccc(n2)-c2nncn21.
What is the InChIKey of (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is VIYMCQULPIGHDZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F2N7O2/c1-13-4-3-7-32-20-15(8-14(9-24-20)29-10-21(22,23)11-29)19(31)27-17-6-2-5-16(26-17)18-28-25-12-30(13)18/h2,5-6,8-9,12-13H,3-4,7,10-11H2,1H3,(H,26,27,31)/t13-/m0/s1.
What are the key properties of (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
(7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 441.44 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-(3,3-difluoroazetidin-1-yl)-7-methyl-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 146396329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).