N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide

C27H26F2N4O4 — CID 142367232

IUPACN-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide
SMILESCCN1CN2CCCc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C27H26F2N4O4/c1-2-31-16-32-12-6-9-21-22(26(35)30-14-18-10-11-19(28)13-20(18)29)24(34)25(23(27(31)36)33(21)32)37-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,2,6,9,12,14-16H2,1H3,(H,30,35)
InChIKeyOLJKSEZCMXETCC-UHFFFAOYSA-N
MW508.53 g/mol
LogP2.95
Rot. Bonds7

About N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide

N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide (PubChem CID 142367232) has the molecular formula C27H26F2N4O4 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide
PubChem CID142367232
Molecular FormulaC27H26F2N4O4
Molecular Weight508.53 g/mol
Exact Mass508.19
IUPAC NameN-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide
SMILESCCN1CN2CCCc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C27H26F2N4O4/c1-2-31-16-32-12-6-9-21-22(26(35)30-14-18-10-11-19(28)13-20(18)29)24(34)25(23(27(31)36)33(21)32)37-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,2,6,9,12,14-16H2,1H3,(H,30,35)
InChIKeyOLJKSEZCMXETCC-UHFFFAOYSA-N
XLogP2.95
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,4-difluorophenyl)methyl]-3-methyl-2,7,10-trioxo-8-phenylmethoxy-11-propan-2-yl-1,3,11,13-tetrazatricyclo[7.3.1.05,13]trideca-5,8-diene-6-carboxamide
CID 153312164
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
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]-2,3-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
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
N-[(2,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)-4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139426985
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)-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
(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
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 164590529

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide (CID 142367232) is N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide is CCN1CN2CCCc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide?
The InChIKey is OLJKSEZCMXETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4/c1-2-31-16-32-12-6-9-21-22(26(35)30-14-18-10-11-19(28)13-20(18)29)24(34)25(23(27(31)36)33(21)32)37-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,2,6,9,12,14-16H2,1H3,(H,30,35).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide?
N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide is sourced from PubChem (CID 142367232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).