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

C28H27F2N5O5 — CID 153312164

IUPACN-[(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
SMILESCC(C)N1CN2C(=O)N(C)Cc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C28H27F2N5O5/c1-16(2)33-15-34-28(39)32(3)13-21-22(26(37)31-12-18-9-10-19(29)11-20(18)30)24(36)25(23(27(33)38)35(21)34)40-14-17-7-5-4-6-8-17/h4-11,16H,12-15H2,1-3H3,(H,31,37)
InChIKeyUEKALCDRCLSIQV-UHFFFAOYSA-N
MW551.55 g/mol
LogP2.96
Rot. Bonds7

About 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

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 (PubChem CID 153312164) has the molecular formula C28H27F2N5O5 and a molecular weight of 551.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID153312164
Molecular FormulaC28H27F2N5O5
Molecular Weight551.55 g/mol
Exact Mass551.20
IUPAC NameN-[(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
SMILESCC(C)N1CN2C(=O)N(C)Cc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C28H27F2N5O5/c1-16(2)33-15-34-28(39)32(3)13-21-22(26(37)31-12-18-9-10-19(29)11-20(18)30)24(36)25(23(27(33)38)35(21)34)40-14-17-7-5-4-6-8-17/h4-11,16H,12-15H2,1-3H3,(H,31,37)
InChIKeyUEKALCDRCLSIQV-UHFFFAOYSA-N
XLogP2.96
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

CID 162216606
CID 162216606
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
N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 126581351
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
(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]-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
(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide
CID 163235277
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-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide
CID 121282892
(3R,6R)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 129138183
(5S)-N-[(2,4-difluorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-8,11-dioxo-10-phenylmethoxy-3-sulfanyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130426326
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CN2C(=O)N(C)Cc3c(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O.
What is the InChIKey of 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?
The InChIKey is UEKALCDRCLSIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O5/c1-16(2)33-15-34-28(39)32(3)13-21-22(26(37)31-12-18-9-10-19(29)11-20(18)30)24(36)25(23(27(33)38)35(21)34)40-14-17-7-5-4-6-8-17/h4-11,16H,12-15H2,1-3H3,(H,31,37).
What are the key properties of 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?
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 has a molecular weight of 551.55 g/mol, XLogP of 2.96, 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-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 is sourced from PubChem (CID 153312164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).