(3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

C17H16FN5O2 — CID 171342999

IUPAC(3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21
InChIInChI=1S/C17H16FN5O2/c1-10-12-8-11(18)2-3-14(12)25-7-6-19-17(24)13-9-20-16-5-4-15(21-10)22-23(13)16/h2-5,8-10H,6-7H2,1H3,(H,19,24)(H,21,22)/t10-/m1/s1
InChIKeyMRIINUNMFKXCIQ-SNVBAGLBSA-N
MW341.35 g/mol
LogP2.16
Rot. Bonds

About (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

(3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 171342999) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name(3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
PubChem CID171342999
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name(3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21
InChIInChI=1S/C17H16FN5O2/c1-10-12-8-11(18)2-3-14(12)25-7-6-19-17(24)13-9-20-16-5-4-15(21-10)22-23(13)16/h2-5,8-10H,6-7H2,1H3,(H,19,24)(H,21,22)/t10-/m1/s1
InChIKeyMRIINUNMFKXCIQ-SNVBAGLBSA-N
XLogP2.16
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (CID 171342999) is (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NCCOc2ccc(F)cc21.
What is the InChIKey of (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is MRIINUNMFKXCIQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-10-12-8-11(18)2-3-14(12)25-7-6-19-17(24)13-9-20-16-5-4-15(21-10)22-23(13)16/h2-5,8-10H,6-7H2,1H3,(H,19,24)(H,21,22)/t10-/m1/s1.
What are the key properties of (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
(3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 341.35 g/mol, XLogP of 2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-fluoro-3-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 171342999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).