N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane

C18H19BrF3N5O2 — CID 159198386

IUPACN-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
SMILESC.O=C1NCC(F)Cn2nc3c(c21)CN(C(=O)Nc1cc(Br)c(F)cc1F)CC3
InChIInChI=1S/C17H15BrF3N5O2.CH4/c18-10-3-14(12(21)4-11(10)20)23-17(28)25-2-1-13-9(7-25)15-16(27)22-5-8(19)6-26(15)24-13;/h3-4,8H,1-2,5-7H2,(H,22,27)(H,23,28);1H4
InChIKeyKOYPFRISMQUTPI-UHFFFAOYSA-N
MW474.28 g/mol
LogP3.23
Rot. Bonds1

About N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane

N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane (PubChem CID 159198386) has the molecular formula C18H19BrF3N5O2 and a molecular weight of 474.28 g/mol. Its IUPAC name is N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane.

Molecular Properties

Compound NameN-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
PubChem CID159198386
Molecular FormulaC18H19BrF3N5O2
Molecular Weight474.28 g/mol
Exact Mass473.07
IUPAC NameN-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
SMILESC.O=C1NCC(F)Cn2nc3c(c21)CN(C(=O)Nc1cc(Br)c(F)cc1F)CC3
InChIInChI=1S/C17H15BrF3N5O2.CH4/c18-10-3-14(12(21)4-11(10)20)23-17(28)25-2-1-13-9(7-25)15-16(27)22-5-8(19)6-26(15)24-13;/h3-4,8H,1-2,5-7H2,(H,22,27)(H,23,28);1H4
InChIKeyKOYPFRISMQUTPI-UHFFFAOYSA-N
XLogP3.23
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.28
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435069
N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434634
(5R)-N-(5-bromo-2,4-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434692
N-(4-bromo-2,5-difluorophenyl)piperidine-1-carboxamide
CID 107610837
4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide
CID 145434882
(12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167672179
N-(3-chloro-4-fluorophenyl)-11,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670656
(5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657440
14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 166708362
12-[(3-chloro-4-fluorophenyl)carbamoyl]-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylic acid
CID 145434948
(5R,11R)-N-(5-bromo-2,4-difluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657546
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 163201635

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane?
The IUPAC name of N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane (CID 159198386) is N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane.
What is the SMILES notation for N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane?
The canonical SMILES for N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane is C.O=C1NCC(F)Cn2nc3c(c21)CN(C(=O)Nc1cc(Br)c(F)cc1F)CC3.
What is the InChIKey of N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane?
The InChIKey is KOYPFRISMQUTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N5O2.CH4/c18-10-3-14(12(21)4-11(10)20)23-17(28)25-2-1-13-9(7-25)15-16(27)22-5-8(19)6-26(15)24-13;/h3-4,8H,1-2,5-7H2,(H,22,27)(H,23,28);1H4.
What are the key properties of N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane?
N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane has a molecular weight of 474.28 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane is sourced from PubChem (CID 159198386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).