6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

C24H28F2N4O4 — CID 162484315

IUPAC6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)N1CCCCCN(C1)C2=O
InChIInChI=1S/C24H28F2N4O4/c1-2-3-11-34-22-20-24(33)28-9-5-4-6-10-29(15-28)30(20)14-18(21(22)31)23(32)27-13-16-7-8-17(25)12-19(16)26/h7-8,12,14H,2-6,9-11,13,15H2,1H3,(H,27,32)
InChIKeyUUBGRZBATPILMP-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.77
Rot. Bonds7

About 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (PubChem CID 162484315) has the molecular formula C24H28F2N4O4 and a molecular weight of 474.51 g/mol. Its IUPAC name is 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
PubChem CID162484315
Molecular FormulaC24H28F2N4O4
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Name6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)N1CCCCCN(C1)C2=O
InChIInChI=1S/C24H28F2N4O4/c1-2-3-11-34-22-20-24(33)28-9-5-4-6-10-29(15-28)30(20)14-18(21(22)31)23(32)27-13-16-7-8-17(25)12-19(16)26/h7-8,12,14H,2-6,9-11,13,15H2,1H3,(H,27,32)
InChIKeyUUBGRZBATPILMP-UHFFFAOYSA-N
XLogP2.77
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 163897679
(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
3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 169025904
15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
CID 155622814
9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402087
ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
CID 90323058
(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170308740
(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145958
(11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen
CID 164590429
N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.3.2.02,7]tetradeca-3,6-diene-4-carboxamide;N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.3.2.02,7]tetradeca-3,6-diene-4-carboxamide
CID 158760928
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

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?
The IUPAC name of 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (CID 162484315) is 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.
What is the SMILES notation for 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?
The canonical SMILES for 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)N1CCCCCN(C1)C2=O.
What is the InChIKey of 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?
The InChIKey is UUBGRZBATPILMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4/c1-2-3-11-34-22-20-24(33)28-9-5-4-6-10-29(15-28)30(20)14-18(21(22)31)23(32)27-13-16-7-8-17(25)12-19(16)26/h7-8,12,14H,2-6,9-11,13,15H2,1H3,(H,27,32).
What are the key properties of 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?
6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide has a molecular weight of 474.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 162484315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).