(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

C24H26ClF2N3O4 — CID 130333426

IUPAC(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
SMILESCCCCOc1c2n(cc(C(=O)NCc3cc(Cl)c(F)cc3F)c1=O)C[C@H]1[C@H](CC)CN1C2=O
InChIInChI=1S/C24H26ClF2N3O4/c1-3-5-6-34-22-20-24(33)30-10-13(4-2)19(30)12-29(20)11-15(21(22)31)23(32)28-9-14-7-16(25)18(27)8-17(14)26/h7-8,11,13,19H,3-6,9-10,12H2,1-2H3,(H,28,32)/t13-,19+/m1/s1
InChIKeyIJGCJXOFIRUOPT-YJYMSZOUSA-N
MW493.94 g/mol
LogP3.75
Rot. Bonds8

About (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

(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 (PubChem CID 130333426) has the molecular formula C24H26ClF2N3O4 and a molecular weight of 493.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130333426
Molecular FormulaC24H26ClF2N3O4
Molecular Weight493.94 g/mol
Exact Mass493.16
IUPAC Name(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
SMILESCCCCOc1c2n(cc(C(=O)NCc3cc(Cl)c(F)cc3F)c1=O)C[C@H]1[C@H](CC)CN1C2=O
InChIInChI=1S/C24H26ClF2N3O4/c1-3-5-6-34-22-20-24(33)30-10-13(4-2)19(30)12-29(20)11-15(21(22)31)23(32)28-9-14-7-16(25)18(27)8-17(14)26/h7-8,11,13,19H,3-6,9-10,12H2,1-2H3,(H,28,32)/t13-,19+/m1/s1
InChIKeyIJGCJXOFIRUOPT-YJYMSZOUSA-N
XLogP3.75
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328356
(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
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
(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
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
(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
(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328492
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
(2'S,3S)-9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide
CID 90323079
14-methyl-3,6-dioxo-5-phenylmethoxy-N-[(2,4,5-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 123742686
(1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169314913
(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333856

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1c2n(cc(C(=O)NCc3cc(Cl)c(F)cc3F)c1=O)C[C@H]1[C@H](CC)CN1C2=O.
What is the InChIKey of (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?
The InChIKey is IJGCJXOFIRUOPT-YJYMSZOUSA-N. The full InChI is InChI=1S/C24H26ClF2N3O4/c1-3-5-6-34-22-20-24(33)30-10-13(4-2)19(30)12-29(20)11-15(21(22)31)23(32)28-9-14-7-16(25)18(27)8-17(14)26/h7-8,11,13,19H,3-6,9-10,12H2,1-2H3,(H,28,32)/t13-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.94 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130333426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).