N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C22H25FN4O5 — CID 66594357

IUPACN-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCOCCN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC12
InChIInChI=1S/C22H25FN4O5/c1-32-10-9-25-7-2-8-27-17(25)13-26-12-16(19(28)20(29)18(26)22(27)31)21(30)24-11-14-3-5-15(23)6-4-14/h3-6,12,17,29H,2,7-11,13H2,1H3,(H,24,30)
InChIKeyCJFCSFXHWXKEIS-UHFFFAOYSA-N
MW444.46 g/mol
LogP0.76
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 66594357) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID66594357
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCOCCN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC12
InChIInChI=1S/C22H25FN4O5/c1-32-10-9-25-7-2-8-27-17(25)13-26-12-16(19(28)20(29)18(26)22(27)31)21(30)24-11-14-3-5-15(23)6-4-14/h3-6,12,17,29H,2,7-11,13H2,1H3,(H,24,30)
InChIKeyCJFCSFXHWXKEIS-UHFFFAOYSA-N
XLogP0.76
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

Cabotegravir
CID 54713659
Dolutegravir
CID 54726191
Dolutegravir Sodium
CID 46216142
Bictegravir
CID 90311989
dolutegravir S,R
CID 66594067
(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590400
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713613
(3S,5R)-N-[(2,4-difluorophenyl)methyl]-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594079
(3S,6S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594207
(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-(methoxymethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594244
(3R,5S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-5-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594328
(3R,5R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-propan-2-yl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594369

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 66594357) is N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is COCCN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is CJFCSFXHWXKEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-32-10-9-25-7-2-8-27-17(25)13-26-12-16(19(28)20(29)18(26)22(27)31)21(30)24-11-14-3-5-15(23)6-4-14/h3-6,12,17,29H,2,7-11,13H2,1H3,(H,24,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(2-methoxyethyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 66594357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).