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

C21H21FN2O4 — CID 162888703

IUPAC14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C(COCc1ccccc1)N1CCC2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C21H21FN2O4/c22-17-7-6-16-11-23(20(25)14-27-12-15-4-2-1-3-5-15)9-8-18-13-28-21(26)24(18)19(16)10-17/h1-7,10,18H,8-9,11-14H2
InChIKeyYAEPDWLMDQKOHT-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.10
Rot. Bonds4

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

14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 162888703) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID162888703
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESO=C(COCc1ccccc1)N1CCC2COC(=O)N2c2cc(F)ccc2C1
InChIInChI=1S/C21H21FN2O4/c22-17-7-6-16-11-23(20(25)14-27-12-15-4-2-1-3-5-15)9-8-18-13-28-21(26)24(18)19(16)10-17/h1-7,10,18H,8-9,11-14H2
InChIKeyYAEPDWLMDQKOHT-UHFFFAOYSA-N
XLogP3.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162805953
4-(14-fluoro-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-9-yl)-4-oxobutanoic acid
CID 163049763
(6S)-14-fluoro-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529087
(6S)-9-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529047
(6S)-14-fluoro-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 100650640
(6S)-9-(cyclobutanecarbonyl)-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529056
14-fluoro-9-(pyridine-2-carbonyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 163083744
(6S)-14-fluoro-3-oxo-N-propan-2-yl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carboxamide
CID 75529080
4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid
CID 75529027
9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162913479
(6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide
CID 75529028
(6S)-14-fluoro-9-[[4-(trifluoromethoxy)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529095

Frequently Asked Questions

What is the IUPAC name of 14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of 14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 162888703) is 14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for 14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for 14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is O=C(COCc1ccccc1)N1CCC2COC(=O)N2c2cc(F)ccc2C1.
What is the InChIKey of 14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is YAEPDWLMDQKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-17-7-6-16-11-23(20(25)14-27-12-15-4-2-1-3-5-15)9-8-18-13-28-21(26)24(18)19(16)10-17/h1-7,10,18H,8-9,11-14H2.
What are the key properties of 14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 384.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 162888703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).