(6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C21H21F2N5O4 — CID 130227750

IUPAC(6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCCCn1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)C[C@@H]3COCN43)cc2F)cn1
InChIInChI=1S/C21H21F2N5O4/c1-2-3-26-9-15(7-24-26)32-20-16(22)4-13(5-17(20)23)10-31-18-6-19-27(21(29)25-18)8-14-11-30-12-28(14)19/h4-7,9,14H,2-3,8,10-12H2,1H3/t14-/m1/s1
InChIKeyJCMAMRCAFZGSPD-CQSZACIVSA-N
MW445.43 g/mol
LogP2.68
Rot. Bonds7

About (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

(6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 130227750) has the molecular formula C21H21F2N5O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name(6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID130227750
Molecular FormulaC21H21F2N5O4
Molecular Weight445.43 g/mol
Exact Mass445.16
IUPAC Name(6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCCCn1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)C[C@@H]3COCN43)cc2F)cn1
InChIInChI=1S/C21H21F2N5O4/c1-2-3-26-9-15(7-24-26)32-20-16(22)4-13(5-17(20)23)10-31-18-6-19-27(21(29)25-18)8-14-11-30-12-28(14)19/h4-7,9,14H,2-3,8,10-12H2,1H3/t14-/m1/s1
InChIKeyJCMAMRCAFZGSPD-CQSZACIVSA-N
XLogP2.68
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one with MolForge

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Related Compounds

11-[[3,5-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685977
(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686001
11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 161238439
(6R)-11-[(3-fluorophenyl)methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130226969
(9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 174039871
11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686206
11-[[3,5-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685981
11-[[3,5-difluoro-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 176747884
4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226730
(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686009
(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105227
(2R)-8-[[4-(3,4-difluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 90304105

Frequently Asked Questions

What is the IUPAC name of (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 130227750) is (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is CCCn1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)C[C@@H]3COCN43)cc2F)cn1.
What is the InChIKey of (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is JCMAMRCAFZGSPD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F2N5O4/c1-2-3-26-9-15(7-24-26)32-20-16(22)4-13(5-17(20)23)10-31-18-6-19-27(21(29)25-18)8-14-11-30-12-28(14)19/h4-7,9,14H,2-3,8,10-12H2,1H3/t14-/m1/s1.
What are the key properties of (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
(6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 445.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 130227750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).