(3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one

C16H16FN5O2 — CID 144642447

IUPAC(3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
SMILESCC1(n2ccc3cc4c(cc32)N2C(=NNC(=O)[C@H]2F)CO4)CNC1
InChIInChI=1S/C16H16FN5O2/c1-16(7-18-8-16)21-3-2-9-4-12-11(5-10(9)21)22-13(6-24-12)19-20-15(23)14(22)17/h2-5,14,18H,6-8H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyUABCSHYKQVDFAJ-AWEZNQCLSA-N
MW329.34 g/mol
LogP0.90
Rot. Bonds1

About (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one

(3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one (PubChem CID 144642447) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one.

Molecular Properties

Compound Name(3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
PubChem CID144642447
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name(3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
SMILESCC1(n2ccc3cc4c(cc32)N2C(=NNC(=O)[C@H]2F)CO4)CNC1
InChIInChI=1S/C16H16FN5O2/c1-16(7-18-8-16)21-3-2-9-4-12-11(5-10(9)21)22-13(6-24-12)19-20-15(23)14(22)17/h2-5,14,18H,6-8H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyUABCSHYKQVDFAJ-AWEZNQCLSA-N
XLogP0.90
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one?
The IUPAC name of (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one (CID 144642447) is (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one.
What is the SMILES notation for (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one?
The canonical SMILES for (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one is CC1(n2ccc3cc4c(cc32)N2C(=NNC(=O)[C@H]2F)CO4)CNC1.
What is the InChIKey of (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one?
The InChIKey is UABCSHYKQVDFAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16FN5O2/c1-16(7-18-8-16)21-3-2-9-4-12-11(5-10(9)21)22-13(6-24-12)19-20-15(23)14(22)17/h2-5,14,18H,6-8H2,1H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one?
(3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one has a molecular weight of 329.34 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one is sourced from PubChem (CID 144642447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).