(4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C23H25F2IN4O4 — CID 130191591

IUPAC(4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCNC1C[C@@H]2CN(CC)C(=O)c3c(OC)c(=O)c(C(=O)NCc4cc(I)c(F)cc4F)c1n32
InChIInChI=1S/C23H25F2IN4O4/c1-4-27-16-7-12-10-29(5-2)23(33)19-21(34-3)20(31)17(18(16)30(12)19)22(32)28-9-11-6-15(26)14(25)8-13(11)24/h6,8,12,16,27H,4-5,7,9-10H2,1-3H3,(H,28,32)/t12-,16?/m1/s1
InChIKeyZPSNJYRSFIUWNA-ZGTOLYCTSA-N
MW586.38 g/mol
LogP2.74
Rot. Bonds7

About (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

(4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 130191591) has the molecular formula C23H25F2IN4O4 and a molecular weight of 586.38 g/mol. Its IUPAC name is (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID130191591
Molecular FormulaC23H25F2IN4O4
Molecular Weight586.38 g/mol
Exact Mass586.09
IUPAC Name(4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCCNC1C[C@@H]2CN(CC)C(=O)c3c(OC)c(=O)c(C(=O)NCc4cc(I)c(F)cc4F)c1n32
InChIInChI=1S/C23H25F2IN4O4/c1-4-27-16-7-12-10-29(5-2)23(33)19-21(34-3)20(31)17(18(16)30(12)19)22(32)28-9-11-6-15(26)14(25)8-13(11)24/h6,8,12,16,27H,4-5,7,9-10H2,1-3H3,(H,28,32)/t12-,16?/m1/s1
InChIKeyZPSNJYRSFIUWNA-ZGTOLYCTSA-N
XLogP2.74
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide with MolForge

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Related Compounds

Cabotegravir
CID 54713659
Cabotegravir Sodium
CID 46215800
(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
(3R,6S)-6-butyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713614
(3R,11aS)-N-[(2,4-Difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide
CID 54713645
(3R,6S)-6-[(2S)-butan-2-yl]-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713658
Cabotegravir Impurity 22
CID 54713660
(3R,6S)-6-tert-butyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713668
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713679
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713684
(3S,6R)-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 54713707

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The IUPAC name of (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 130191591) is (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.
What is the SMILES notation for (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The canonical SMILES for (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CCNC1C[C@@H]2CN(CC)C(=O)c3c(OC)c(=O)c(C(=O)NCc4cc(I)c(F)cc4F)c1n32.
What is the InChIKey of (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The InChIKey is ZPSNJYRSFIUWNA-ZGTOLYCTSA-N. The full InChI is InChI=1S/C23H25F2IN4O4/c1-4-27-16-7-12-10-29(5-2)23(33)19-21(34-3)20(31)17(18(16)30(12)19)22(32)28-9-11-6-15(26)14(25)8-13(11)24/h6,8,12,16,27H,4-5,7,9-10H2,1-3H3,(H,28,32)/t12-,16?/m1/s1.
What are the key properties of (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
(4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 586.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2,4-difluoro-5-iodophenyl)methyl]-6-ethyl-2-(ethylamino)-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 130191591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).