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

C28H29FN4O4 — CID 71598084

IUPACN-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)N1CCCN2C(=O)c3c(Oc4ccccc4)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC21
InChIInChI=1S/C28H29FN4O4/c1-18(2)32-13-6-14-33-23(32)17-31-16-22(27(35)30-15-19-9-11-20(29)12-10-19)25(34)26(24(31)28(33)36)37-21-7-4-3-5-8-21/h3-5,7-12,16,18,23H,6,13-15,17H2,1-2H3,(H,30,35)
InChIKeyQTYKPOABNIQSAY-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.61
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 71598084) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID71598084
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC NameN-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)N1CCCN2C(=O)c3c(Oc4ccccc4)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC21
InChIInChI=1S/C28H29FN4O4/c1-18(2)32-13-6-14-33-23(32)17-31-16-22(27(35)30-15-19-9-11-20(29)12-10-19)25(34)26(24(31)28(33)36)37-21-7-4-3-5-8-21/h3-5,7-12,16,18,23H,6,13-15,17H2,1-2H3,(H,30,35)
InChIKeyQTYKPOABNIQSAY-UHFFFAOYSA-N
XLogP3.61
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-9,12-dioxo-11-phenoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71597605
N-[(4-fluorophenyl)methyl]-7-methyl-4-(2-methylpropyl)-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 77150734
N-[(4-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594335
(10S,15S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 89472933
10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596578
(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
CID 126542296
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193
(10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane
CID 157171108
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 66594502
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 66594517
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 71598084) is N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-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]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CC(C)N1CCCN2C(=O)c3c(Oc4ccccc4)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is QTYKPOABNIQSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-18(2)32-13-6-14-33-23(32)17-31-16-22(27(35)30-15-19-9-11-20(29)12-10-19)25(34)26(24(31)28(33)36)37-21-7-4-3-5-8-21/h3-5,7-12,16,18,23H,6,13-15,17H2,1-2H3,(H,30,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 71598084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).