(6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C19H18F2N2O2 — CID 75529064

IUPAC(6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C1OC[C@@H]2CCN(Cc3ccc(F)cc3)Cc3ccc(F)cc3N12
InChIInChI=1S/C19H18F2N2O2/c20-15-4-1-13(2-5-15)10-22-8-7-17-12-25-19(24)23(17)18-9-16(21)6-3-14(18)11-22/h1-6,9,17H,7-8,10-12H2/t17-/m0/s1
InChIKeyIUWMQRKKKVGIPB-KRWDZBQOSA-N
MW344.36 g/mol
LogP3.70
Rot. Bonds2

About (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529064) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name(6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529064
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C1OC[C@@H]2CCN(Cc3ccc(F)cc3)Cc3ccc(F)cc3N12
InChIInChI=1S/C19H18F2N2O2/c20-15-4-1-13(2-5-15)10-22-8-7-17-12-25-19(24)23(17)18-9-16(21)6-3-14(18)11-22/h1-6,9,17H,7-8,10-12H2/t17-/m0/s1
InChIKeyIUWMQRKKKVGIPB-KRWDZBQOSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one with MolForge

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Related Compounds

(1-methylpiperidin-3-yl) N-[2-(4-fluorophenyl)ethyl]-N-phenylcarbamate
CID 155520267
US9828339, Example 99
CID 117852122
US9828339, Example 88
CID 117852144
US9828339, Example 161
CID 121425485
US9828339, Example 160
CID 121425486
US9828339, Example 162
CID 121425487
US9828339, Example 163
CID 121425488
US9828339, Example 171
CID 121425496
US9828339, Example 172
CID 121425497
US9828339, Example 173
CID 121425500
US9828339, Example 188
CID 121425507
US9828339, Example 187
CID 121425510

Frequently Asked Questions

What is the IUPAC name of (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529064) is (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is O=C1OC[C@@H]2CCN(Cc3ccc(F)cc3)Cc3ccc(F)cc3N12.
What is the InChIKey of (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is IUWMQRKKKVGIPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-15-4-1-13(2-5-15)10-22-8-7-17-12-25-19(24)23(17)18-9-16(21)6-3-14(18)11-22/h1-6,9,17H,7-8,10-12H2/t17-/m0/s1.
What are the key properties of (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 344.36 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-14-fluoro-9-[(4-fluorophenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).