N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide

C22H22F2N4O3 — CID 155306572

IUPACN-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide
SMILESCc1c2n3c(c(C(=O)NCc4ccc(F)cc4F)c1=O)CCC3C1(C)NCCN1C2=O
InChIInChI=1S/C22H22F2N4O3/c1-11-18-21(31)27-8-7-26-22(27,2)16-6-5-15(28(16)18)17(19(11)29)20(30)25-10-12-3-4-13(23)9-14(12)24/h3-4,9,16,26H,5-8,10H2,1-2H3,(H,25,30)
InChIKeyNOJQGERUJMIVNI-UHFFFAOYSA-N
MW428.44 g/mol
LogP1.63
Rot. Bonds3

About N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide

N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide (PubChem CID 155306572) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide
PubChem CID155306572
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide
SMILESCc1c2n3c(c(C(=O)NCc4ccc(F)cc4F)c1=O)CCC3C1(C)NCCN1C2=O
InChIInChI=1S/C22H22F2N4O3/c1-11-18-21(31)27-8-7-26-22(27,2)16-6-5-15(28(16)18)17(19(11)29)20(30)25-10-12-3-4-13(23)9-14(12)24/h3-4,9,16,26H,5-8,10H2,1-2H3,(H,25,30)
InChIKeyNOJQGERUJMIVNI-UHFFFAOYSA-N
XLogP1.63
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide with MolForge

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide
CID 146182435
N-[(2,4-difluorophenyl)methyl]-2-methyl-7,10-dioxo-9-phenylmethoxy-3-oxa-6,15-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide
CID 153440020
N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide
CID 153440018
(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
N-[(2,4-difluorophenyl)methyl]-1,8,8-trimethyl-9-methylidene-2-oxo-6,7-dihydroquinolizine-3-carboxamide
CID 123341639
N-[(2,4-difluorophenyl)methyl]-6-(3,6-dimethylazepane-1-carbonyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxamide
CID 155258958
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 156840958
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide
CID 90479935
N-[(2,4-difluorophenyl)methyl]-2-hydroxy-9-methoxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 153355394
(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164757466
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164757481
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxamide
CID 90479973

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide (CID 155306572) is N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide is Cc1c2n3c(c(C(=O)NCc4ccc(F)cc4F)c1=O)CCC3C1(C)NCCN1C2=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide?
The InChIKey is NOJQGERUJMIVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-11-18-21(31)27-8-7-26-22(27,2)16-6-5-15(28(16)18)17(19(11)29)20(30)25-10-12-3-4-13(23)9-14(12)24/h3-4,9,16,26H,5-8,10H2,1-2H3,(H,25,30).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide?
N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2,9-dimethyl-7,10-dioxo-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carboxamide is sourced from PubChem (CID 155306572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).