10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

C22H25FN4O4 — CID 66596578

IUPAC10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3)c1=O)CC1NCCN1C2=O
InChIInChI=1S/C22H25FN4O4/c1-2-3-10-31-20-18-22(30)27-9-8-24-17(27)13-26(18)12-16(19(20)28)21(29)25-11-14-4-6-15(23)7-5-14/h4-7,12,17,24H,2-3,8-11,13H2,1H3,(H,25,29)
InChIKeyMAQRMJBPTKQIRN-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.48
Rot. Bonds7

About 10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (PubChem CID 66596578) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

Molecular Properties

Compound Name10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID66596578
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3)c1=O)CC1NCCN1C2=O
InChIInChI=1S/C22H25FN4O4/c1-2-3-10-31-20-18-22(30)27-9-8-24-17(27)13-26(18)12-16(19(20)28)21(29)25-11-14-4-6-15(23)7-5-14/h4-7,12,17,24H,2-3,8-11,13H2,1H3,(H,25,29)
InChIKeyMAQRMJBPTKQIRN-UHFFFAOYSA-N
XLogP1.48
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[(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
(3R,4R)-9-butoxy-N-[(5-chloro-2,4-difluorophenyl)methyl]-4-ethyl-7,10-dioxo-1,6-diazatricyclo[6.4.0.03,6]dodeca-8,11-diene-11-carboxamide
CID 130333426
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
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
(10R,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 169025908
butyl 2-[[(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethoxycarbonyloxy]acetate
CID 70143538
3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide
CID 89003280
(3S,6R)-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 102584023
(10S,11S,13S)-6-butoxy-N-[(2,4-difluorophenyl)methyl]-11-fluoro-10,13-dimethyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169025897
(1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130429353
ethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
CID 68677207

Frequently Asked Questions

What is the IUPAC name of 10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The IUPAC name of 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) is 10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.
What is the SMILES notation for 10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The canonical SMILES for 10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3)c1=O)CC1NCCN1C2=O.
What is the InChIKey of 10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The InChIKey is MAQRMJBPTKQIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-2-3-10-31-20-18-22(30)27-9-8-24-17(27)13-26(18)12-16(19(20)28)21(29)25-11-14-4-6-15(23)7-5-14/h4-7,12,17,24H,2-3,8-11,13H2,1H3,(H,25,29).
What are the key properties of 10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 66596578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).