N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C20H20FN3O5 — CID 147548514

IUPACN-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCN1CC2(C)CC(O)c3c(C(=O)NCc4ccc(F)cc4)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C20H20FN3O5/c1-20-7-12(25)14-13(18(28)22-8-10-3-5-11(21)6-4-10)16(26)17(27)15(24(14)20)19(29)23(2)9-20/h3-6,12,25,27H,7-9H2,1-2H3,(H,22,28)
InChIKeyFQHRXQIHOIVMSB-UHFFFAOYSA-N
MW401.39 g/mol
LogP0.86
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 147548514) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID147548514
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCN1CC2(C)CC(O)c3c(C(=O)NCc4ccc(F)cc4)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C20H20FN3O5/c1-20-7-12(25)14-13(18(28)22-8-10-3-5-11(21)6-4-10)16(26)17(27)15(24(14)20)19(29)23(2)9-20/h3-6,12,25,27H,7-9H2,1-2H3,(H,22,28)
InChIKeyFQHRXQIHOIVMSB-UHFFFAOYSA-N
XLogP0.86
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide with MolForge

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Related Compounds

2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 148900004
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 156840958
10-ethyl-3,7-dihydroxy-6,9-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(2-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide;10-ethyl-N-[(4-fluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxamide
CID 157069965
N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 54733961
N-[(4-fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54697635
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90322999
N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 146205867
(5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 130273435
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309710
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312442
(2'S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312448
N-[(4-fluorophenyl)methyl]-4,9-dihydroxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxamide
CID 68675687

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 147548514) is N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CN1CC2(C)CC(O)c3c(C(=O)NCc4ccc(F)cc4)c(=O)c(O)c(n32)C1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The InChIKey is FQHRXQIHOIVMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-20-7-12(25)14-13(18(28)22-8-10-3-5-11(21)6-4-10)16(26)17(27)15(24(14)20)19(29)23(2)9-20/h3-6,12,25,27H,7-9H2,1-2H3,(H,22,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 147548514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).