11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one

C20H19FN4O3 — CID 168957149

IUPAC11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
SMILES[2H]C([2H])(O)c1cc2ncnc3c2c(c1F)N(Cc1ccc(OC)cc1)C(=O)N3CC
InChIInChI=1S/C20H19FN4O3/c1-3-24-19-16-15(22-11-23-19)8-13(10-26)17(21)18(16)25(20(24)27)9-12-4-6-14(28-2)7-5-12/h4-8,11,26H,3,9-10H2,1-2H3/i10D2
InChIKeyMOAZNWBEXKQDQO-KBMKNGFXSA-N
MW384.41 g/mol
LogP3.24
Rot. Bonds5

About 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one

11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one (PubChem CID 168957149) has the molecular formula C20H19FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one.

Molecular Properties

Compound Name11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
PubChem CID168957149
Molecular FormulaC20H19FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
SMILES[2H]C([2H])(O)c1cc2ncnc3c2c(c1F)N(Cc1ccc(OC)cc1)C(=O)N3CC
InChIInChI=1S/C20H19FN4O3/c1-3-24-19-16-15(22-11-23-19)8-13(10-26)17(21)18(16)25(20(24)27)9-12-4-6-14(28-2)7-5-12/h4-8,11,26H,3,9-10H2,1-2H3/i10D2
InChIKeyMOAZNWBEXKQDQO-KBMKNGFXSA-N
XLogP3.24
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one with MolForge

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Related Compounds

11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
CID 168957475
12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde
CID 168957399
2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 46177394
(5R)-4-chloro-8-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 178042811
methyl 5-fluoro-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-4-carboxylate
CID 154942266
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
4-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-1,5-naphthyridin-2-one
CID 167037612
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
7-fluoro-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 118722436
5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]quinazoline
CID 87057095
1-ethyl-6-fluoro-3-(hydroxymethyl)-7,8-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
CID 86732812

Frequently Asked Questions

What is the IUPAC name of 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one?
The IUPAC name of 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one (CID 168957149) is 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one.
What is the SMILES notation for 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one?
The canonical SMILES for 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one is [2H]C([2H])(O)c1cc2ncnc3c2c(c1F)N(Cc1ccc(OC)cc1)C(=O)N3CC.
What is the InChIKey of 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one?
The InChIKey is MOAZNWBEXKQDQO-KBMKNGFXSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-3-24-19-16-15(22-11-23-19)8-13(10-26)17(21)18(16)25(20(24)27)9-12-4-6-14(28-2)7-5-12/h4-8,11,26H,3,9-10H2,1-2H3/i10D2.
What are the key properties of 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one?
11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one has a molecular weight of 384.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one is sourced from PubChem (CID 168957149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).