N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C19H19F2N5O4 — CID 146205867

IUPACN-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCN1CC2CC(NN)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C19H19F2N5O4/c1-25-7-10-5-12(24-22)14-13(16(27)17(28)15(19(25)30)26(10)14)18(29)23-6-8-2-3-9(20)4-11(8)21/h2-4,10,12,24,28H,5-7,22H2,1H3,(H,23,29)
InChIKeyVMMTVRIGOBCLBF-UHFFFAOYSA-N
MW419.39 g/mol
LogP0.30
Rot. Bonds4

About N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 146205867) has the molecular formula C19H19F2N5O4 and a molecular weight of 419.39 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID146205867
Molecular FormulaC19H19F2N5O4
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILESCN1CC2CC(NN)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O
InChIInChI=1S/C19H19F2N5O4/c1-25-7-10-5-12(24-22)14-13(16(27)17(28)15(19(25)30)26(10)14)18(29)23-6-8-2-3-9(20)4-11(8)21/h2-4,10,12,24,28H,5-7,22H2,1H3,(H,23,29)
InChIKeyVMMTVRIGOBCLBF-UHFFFAOYSA-N
XLogP0.30
TPSA129.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(methylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414711
(2R,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158411873
(2R)-N-[(2,4-difluorophenyl)methyl]-9-[1-[[(2S)-11-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-2-yl]amino]ethoxy]-2-(ethylamino)-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414790
(2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 157472645
(2R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-propyl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158231206
(2R,4R)-2-(benzylamino)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-(3,3,3-trifluoropropylamino)-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2R,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(2-methoxyethylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 159035173
(4R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;ethane
CID 145346453
(1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205701
(1S,3R)-1-amino-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205704
(4S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-2-hydroxy-9-methoxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 130191594
N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
CID 90468349
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205695

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 146205867) is N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CN1CC2CC(NN)c3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c(n32)C1=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
The InChIKey is VMMTVRIGOBCLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O4/c1-25-7-10-5-12(24-22)14-13(16(27)17(28)15(19(25)30)26(10)14)18(29)23-6-8-2-3-9(20)4-11(8)21/h2-4,10,12,24,28H,5-7,22H2,1H3,(H,23,29).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?
N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 419.39 g/mol, XLogP of 0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 146205867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).